[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium

C17H23N5O12P3+ — CID 175676103

IUPAC[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium
SMILESC=CCO[C@H]1C[C@H](n2cc(C#CCN)c3c(N)ncnc32)O[C@@H]1CO[P+](=O)OP(=O)(O)OP(=O)(O)OO
InChIInChI=1S/C17H22N5O12P3/c1-2-6-29-12-7-14(22-8-11(4-3-5-18)15-16(19)20-10-21-17(15)22)31-13(12)9-30-35(24)33-37(27,28)34-36(25,26)32-23/h2,8,10,12-14H,1,5-7,9,18H2,(H4-,19,20,21,23,25,26,27,28)/p+1/t12-,13+,14+/m0/s1
InChIKeyYTQWZUSHDPHCQO-BFHYXJOUSA-O
MW582.32 g/mol
LogP1.58
Rot. Bonds12

About [(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium

[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium (PubChem CID 175676103) has the molecular formula C17H23N5O12P3+ and a molecular weight of 582.32 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium
PubChem CID175676103
Molecular FormulaC17H23N5O12P3+
Molecular Weight582.32 g/mol
Exact Mass582.06
IUPAC Name[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium
SMILESC=CCO[C@H]1C[C@H](n2cc(C#CCN)c3c(N)ncnc32)O[C@@H]1CO[P+](=O)OP(=O)(O)OP(=O)(O)OO
InChIInChI=1S/C17H22N5O12P3/c1-2-6-29-12-7-14(22-8-11(4-3-5-18)15-16(19)20-10-21-17(15)22)31-13(12)9-30-35(24)33-37(27,28)34-36(25,26)32-23/h2,8,10,12-14H,1,5-7,9,18H2,(H4-,19,20,21,23,25,26,27,28)/p+1/t12-,13+,14+/m0/s1
InChIKeyYTQWZUSHDPHCQO-BFHYXJOUSA-O
XLogP1.58
TPSA250.03 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.32
LogP ≤ 51.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium
CID 175677676
[[(2R,3R,5R)-5-(4-amino-5-prop-1-ynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
CID 118982951
[[(3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium
CID 139342032
[[(2R,3R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171418236
4-[(2R,3R,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl]oxybutan-2-one
CID 163622545
[(2R,3S,5R)-5-[4-amino-5-[3-(6-aminohexylamino)-3-oxopropyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium
CID 175676089
5-(3-aminoprop-1-ynyl)-7-[4-(azidomethoxy)-5-[bis(phosphanyl)phosphanyloxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 58021805
[5-[4-amino-5-(aminomethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methanol
CID 89040256
[(2R,3S,4R,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium
CID 175676075
acetic acid;[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl] 2,2-dimethylpropanoate
CID 158167602
5-but-1-ynyl-7-(5-ethyl-4-methoxyoxolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 155086997
4-[(2-methylbutan-2-yldisulfanyl)methoxy]butyl N-[3-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]carbamate
CID 129130903

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium?
The IUPAC name of [(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium (CID 175676103) is [(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium.
What is the SMILES notation for [(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium?
The canonical SMILES for [(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium is C=CCO[C@H]1C[C@H](n2cc(C#CCN)c3c(N)ncnc32)O[C@@H]1CO[P+](=O)OP(=O)(O)OP(=O)(O)OO.
What is the InChIKey of [(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium?
The InChIKey is YTQWZUSHDPHCQO-BFHYXJOUSA-O. The full InChI is InChI=1S/C17H22N5O12P3/c1-2-6-29-12-7-14(22-8-11(4-3-5-18)15-16(19)20-10-21-17(15)22)31-13(12)9-30-35(24)33-37(27,28)34-36(25,26)32-23/h2,8,10,12-14H,1,5-7,9,18H2,(H4-,19,20,21,23,25,26,27,28)/p+1/t12-,13+,14+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium?
[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium has a molecular weight of 582.32 g/mol, XLogP of 1.58, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium is sourced from PubChem (CID 175676103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).