[[[(2S,5R)-5-[4-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[2-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[4-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[5-[3-(methoxycarbonylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate

C64H81N17O56P12-12 — CID 160659517

IUPAC[[[(2S,5R)-5-[4-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[2-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[4-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[5-[3-(methoxycarbonylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
SMILESCOC(=O)NCC#Cc1cn([C@H]2CC(C)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O2)c(=O)[nH]c1=O.COC(=O)NCC#Cc1cn([C@H]2CC(C)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O2)c(=O)nc1N.COC(=O)NCC#Cc1cn([C@H]2CC(C)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O2)c2nc(N)[nH]c(=O)c12.COC(=O)NCC#Cc1cn([C@H]2CC(C)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O2)c2ncnc(N)c12
InChIInChI=1S/C17H24N5O14P3.C17H24N5O13P3.C15H23N4O14P3.C15H22N3O15P3/c1-9-6-12(34-11(9)8-33-38(28,29)36-39(30,31)35-37(25,26)27)22-7-10(4-3-5-19-17(24)32-2)13-14(22)20-16(18)21-15(13)23;1-10-6-13(33-12(10)8-32-37(27,28)35-38(29,30)34-36(24,25)26)22-7-11(4-3-5-19-17(23)31-2)14-15(18)20-9-21-16(14)22;1-9-6-12(19-7-10(13(16)18-14(19)20)4-3-5-17-15(21)29-2)31-11(9)8-30-35(25,26)33-36(27,28)32-34(22,23)24;1-9-6-12(18-7-10(13(19)17-14(18)20)4-3-5-16-15(21)29-2)31-11(9)8-30-35(25,26)33-36(27,28)32-34(22,23)24/h7,9,11-12H,5-6,8H2,1-2H3,(H,19,24)(H,28,29)(H,30,31)(H2,25,26,27)(H3,18,20,21,23);7,9-10,12-13H,5-6,8H2,1-2H3,(H,19,23)(H,27,28)(H,29,30)(H2,18,20,21)(H2,24,25,26);7,9,11-12H,5-6,8H2,1-2H3,(H,17,21)(H,25,26)(H,27,28)(H2,16,18,20)(H2,22,23,24);7,9,11-12H,5-6,8H2,1-2H3,(H,16,21)(H,25,26)(H,27,28)(H,17,19,20)(H2,22,23,24)/p-12/t9?,11-,12-;10?,12-,13-;2*9?,11-,12-/m1111/s1
InChIKeyRLMJKLUOVSUHQW-NUFDQCJKSA-B
MW2356.10 g/mol
LogP-7.00
Rot. Bonds36

About [[[(2S,5R)-5-[4-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[2-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[4-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[5-[3-(methoxycarbonylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate

[[[(2S,5R)-5-[4-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[2-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[4-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[5-[3-(methoxycarbonylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate (PubChem CID 160659517) has the molecular formula C64H81N17O56P12-12 and a molecular weight of 2356.10 g/mol. Its IUPAC name is [[[(2S,5R)-5-[4-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[2-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[4-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[5-[3-(methoxycarbonylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[[[(2S,5R)-5-[4-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[2-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[4-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[5-[3-(methoxycarbonylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
PubChem CID160659517
Molecular FormulaC64H81N17O56P12-12
Molecular Weight2356.10 g/mol
Exact Mass2355.09
IUPAC Name[[[(2S,5R)-5-[4-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[2-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[4-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[5-[3-(methoxycarbonylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
SMILESCOC(=O)NCC#Cc1cn([C@H]2CC(C)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O2)c(=O)[nH]c1=O.COC(=O)NCC#Cc1cn([C@H]2CC(C)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O2)c(=O)nc1N.COC(=O)NCC#Cc1cn([C@H]2CC(C)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O2)c2nc(N)[nH]c(=O)c12.COC(=O)NCC#Cc1cn([C@H]2CC(C)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O2)c2ncnc(N)c12
InChIInChI=1S/C17H24N5O14P3.C17H24N5O13P3.C15H23N4O14P3.C15H22N3O15P3/c1-9-6-12(34-11(9)8-33-38(28,29)36-39(30,31)35-37(25,26)27)22-7-10(4-3-5-19-17(24)32-2)13-14(22)20-16(18)21-15(13)23;1-10-6-13(33-12(10)8-32-37(27,28)35-38(29,30)34-36(24,25)26)22-7-11(4-3-5-19-17(23)31-2)14-15(18)20-9-21-16(14)22;1-9-6-12(19-7-10(13(16)18-14(19)20)4-3-5-17-15(21)29-2)31-11(9)8-30-35(25,26)33-36(27,28)32-34(22,23)24;1-9-6-12(18-7-10(13(19)17-14(18)20)4-3-5-16-15(21)29-2)31-11(9)8-30-35(25,26)33-36(27,28)32-34(22,23)24/h7,9,11-12H,5-6,8H2,1-2H3,(H,19,24)(H,28,29)(H,30,31)(H2,25,26,27)(H3,18,20,21,23);7,9-10,12-13H,5-6,8H2,1-2H3,(H,19,23)(H,27,28)(H,29,30)(H2,18,20,21)(H2,24,25,26);7,9,11-12H,5-6,8H2,1-2H3,(H,17,21)(H,25,26)(H,27,28)(H2,16,18,20)(H2,22,23,24);7,9,11-12H,5-6,8H2,1-2H3,(H,16,21)(H,25,26)(H,27,28)(H,17,19,20)(H2,22,23,24)/p-12/t9?,11-,12-;10?,12-,13-;2*9?,11-,12-/m1111/s1
InChIKeyRLMJKLUOVSUHQW-NUFDQCJKSA-B
XLogP-7.00
TPSA1112.68 Ų
H-Bond Donors13
H-Bond Acceptors63
Rotatable Bonds36
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002356.10
LogP ≤ 5-7.00
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1063

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [[[(2S,5R)-5-[4-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[2-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[4-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[5-[3-(methoxycarbonylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate with MolForge

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Related Compounds

methyl N-[3-[4-amino-1-[(2R,4R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-methyloxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]carbamate
CID 160659514
[[[(2S,3S,5S)-5-[2-amino-4-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 176808474
ethane;[[[(2R,5R)-3-hydroxy-5-[5-[3-(methylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;propanoic acid
CID 160653837
N-[3-[2-amino-7-[4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2-hydroxyacetamide
CID 162524140
[[[(2R,5R)-5-[4-amino-2-oxo-5-[3-[[3-oxo-3-(4-oxopentylamino)propoxy]carbonylamino]prop-1-ynyl]pyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 159284812
2-amino-7-[(2R,4R,5R)-5-[bis(phosphanyl)phosphanyloxymethyl]-4-hydroxyoxolan-2-yl]-5-penta-1,4-diynyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;bis(2-amino-7-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one);(2R,3R,5R)-5-(4-amino-5-penta-1,4-diynylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[bis(phosphanyl)phosphanyloxymethyl]oxolan-3-ol
CID 159791045
tetralithium;[[[5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 171323213
[[(3R,5R)-5-[2-amino-5-[3-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137133089
tetralithium;[[[5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 171323169
[[(2R,3R,5R)-5-[2-amino-5-(3-aminoprop-1-ynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 155631206
[[[(2R,3R,5R)-5-[4-[(E)-dimethylaminomethylideneamino]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 169026179
[[(2R,5R)-5-[2-amino-5-(3-aminoprop-1-ynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137213364

Frequently Asked Questions

What is the IUPAC name of [[[(2S,5R)-5-[4-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[2-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[4-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[5-[3-(methoxycarbonylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?
The IUPAC name of [[[(2S,5R)-5-[4-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[2-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[4-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[5-[3-(methoxycarbonylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate (CID 160659517) is [[[(2S,5R)-5-[4-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[2-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[4-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[5-[3-(methoxycarbonylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate.
What is the SMILES notation for [[[(2S,5R)-5-[4-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[2-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[4-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[5-[3-(methoxycarbonylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?
The canonical SMILES for [[[(2S,5R)-5-[4-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[2-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[4-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[5-[3-(methoxycarbonylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate is COC(=O)NCC#Cc1cn([C@H]2CC(C)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O2)c(=O)[nH]c1=O.COC(=O)NCC#Cc1cn([C@H]2CC(C)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O2)c(=O)nc1N.COC(=O)NCC#Cc1cn([C@H]2CC(C)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O2)c2nc(N)[nH]c(=O)c12.COC(=O)NCC#Cc1cn([C@H]2CC(C)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O2)c2ncnc(N)c12.
What is the InChIKey of [[[(2S,5R)-5-[4-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[2-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[4-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[5-[3-(methoxycarbonylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?
The InChIKey is RLMJKLUOVSUHQW-NUFDQCJKSA-B. The full InChI is InChI=1S/C17H24N5O14P3.C17H24N5O13P3.C15H23N4O14P3.C15H22N3O15P3/c1-9-6-12(34-11(9)8-33-38(28,29)36-39(30,31)35-37(25,26)27)22-7-10(4-3-5-19-17(24)32-2)13-14(22)20-16(18)21-15(13)23;1-10-6-13(33-12(10)8-32-37(27,28)35-38(29,30)34-36(24,25)26)22-7-11(4-3-5-19-17(23)31-2)14-15(18)20-9-21-16(14)22;1-9-6-12(19-7-10(13(16)18-14(19)20)4-3-5-17-15(21)29-2)31-11(9)8-30-35(25,26)33-36(27,28)32-34(22,23)24;1-9-6-12(18-7-10(13(19)17-14(18)20)4-3-5-16-15(21)29-2)31-11(9)8-30-35(25,26)33-36(27,28)32-34(22,23)24/h7,9,11-12H,5-6,8H2,1-2H3,(H,19,24)(H,28,29)(H,30,31)(H2,25,26,27)(H3,18,20,21,23);7,9-10,12-13H,5-6,8H2,1-2H3,(H,19,23)(H,27,28)(H,29,30)(H2,18,20,21)(H2,24,25,26);7,9,11-12H,5-6,8H2,1-2H3,(H,17,21)(H,25,26)(H,27,28)(H2,16,18,20)(H2,22,23,24);7,9,11-12H,5-6,8H2,1-2H3,(H,16,21)(H,25,26)(H,27,28)(H,17,19,20)(H2,22,23,24)/p-12/t9?,11-,12-;10?,12-,13-;2*9?,11-,12-/m1111/s1.
What are the key properties of [[[(2S,5R)-5-[4-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[2-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[4-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[5-[3-(methoxycarbonylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?
[[[(2S,5R)-5-[4-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[2-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[4-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[5-[3-(methoxycarbonylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate has a molecular weight of 2356.10 g/mol, XLogP of -7.00, 36 rotatable bonds, 13 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(2S,5R)-5-[4-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[2-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[4-amino-5-[3-(methoxycarbonylamino)prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2S,5R)-5-[5-[3-(methoxycarbonylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate is sourced from PubChem (CID 160659517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).