3-[(2R,4R,5S)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-amino-2-hydroxy-2,6-dihydro-1H-pyrimidin-3-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-amino-1,2,3,6-tetrahydropurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2-hydroxy-5-methyl-1,2-dihydropyrimidin-6-one

C31H53N10O15P3S3 — CID 59113836

IUPAC3-[(2R,4R,5S)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-amino-2-hydroxy-2,6-dihydro-1H-pyrimidin-3-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-amino-1,2,3,6-tetrahydropurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2-hydroxy-5-methyl-1,2-dihydropyrimidin-6-one
SMILESCOP(O)(=S)OC[C@H]1O[C@@H](N2C=CC(N)NC2O)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c2NCNC3N)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](N2C=C(C)C(=O)NC2O)C[C@H]1C
InChIInChI=1S/C31H53N10O15P3S3/c1-15-6-23(40-9-16(2)29(42)38-31(40)44)52-19(15)10-50-58(46,61)56-18-8-25(41-14-36-26-27(33)34-13-35-28(26)41)54-21(18)12-51-59(47,62)55-17-7-24(39-5-4-22(32)37-30(39)43)53-20(17)11-49-57(45,60)48-3/h4-5,9,14-15,17-25,27,30-31,34-35,37,43-44H,6-8,10-13,32-33H2,1-3H3,(H,38,42)(H,45,60)(H,46,61)(H,47,62)/t15-,17-,18-,19-,20-,21-,22?,23-,24-,25-,27?,30?,31?,57?,58?,59?/m1/s1
InChIKeyGFYGXFFUINHTMX-KBVYOKAMSA-N
MW994.94 g/mol
LogP-1.33
Rot. Bonds17

About 3-[(2R,4R,5S)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-amino-2-hydroxy-2,6-dihydro-1H-pyrimidin-3-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-amino-1,2,3,6-tetrahydropurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2-hydroxy-5-methyl-1,2-dihydropyrimidin-6-one

3-[(2R,4R,5S)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-amino-2-hydroxy-2,6-dihydro-1H-pyrimidin-3-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-amino-1,2,3,6-tetrahydropurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2-hydroxy-5-methyl-1,2-dihydropyrimidin-6-one (PubChem CID 59113836) has the molecular formula C31H53N10O15P3S3 and a molecular weight of 994.94 g/mol. Its IUPAC name is 3-[(2R,4R,5S)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-amino-2-hydroxy-2,6-dihydro-1H-pyrimidin-3-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-amino-1,2,3,6-tetrahydropurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2-hydroxy-5-methyl-1,2-dihydropyrimidin-6-one.

Molecular Properties

Compound Name3-[(2R,4R,5S)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-amino-2-hydroxy-2,6-dihydro-1H-pyrimidin-3-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-amino-1,2,3,6-tetrahydropurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2-hydroxy-5-methyl-1,2-dihydropyrimidin-6-one
PubChem CID59113836
Molecular FormulaC31H53N10O15P3S3
Molecular Weight994.94 g/mol
Exact Mass994.21
IUPAC Name3-[(2R,4R,5S)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-amino-2-hydroxy-2,6-dihydro-1H-pyrimidin-3-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-amino-1,2,3,6-tetrahydropurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2-hydroxy-5-methyl-1,2-dihydropyrimidin-6-one
SMILESCOP(O)(=S)OC[C@H]1O[C@@H](N2C=CC(N)NC2O)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c2NCNC3N)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](N2C=C(C)C(=O)NC2O)C[C@H]1C
InChIInChI=1S/C31H53N10O15P3S3/c1-15-6-23(40-9-16(2)29(42)38-31(40)44)52-19(15)10-50-58(46,61)56-18-8-25(41-14-36-26-27(33)34-13-35-28(26)41)54-21(18)12-51-59(47,62)55-17-7-24(39-5-4-22(32)37-30(39)43)53-20(17)11-49-57(45,60)48-3/h4-5,9,14-15,17-25,27,30-31,34-35,37,43-44H,6-8,10-13,32-33H2,1-3H3,(H,38,42)(H,45,60)(H,46,61)(H,47,62)/t15-,17-,18-,19-,20-,21-,22?,23-,24-,25-,27?,30?,31?,57?,58?,59?/m1/s1
InChIKeyGFYGXFFUINHTMX-KBVYOKAMSA-N
XLogP-1.33
TPSA325.75 Ų
H-Bond Donors11
H-Bond Acceptors24
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.94
LogP ≤ 5-1.33
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 3-[(2R,4R,5S)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-amino-2-hydroxy-2,6-dihydro-1H-pyrimidin-3-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-amino-1,2,3,6-tetrahydropurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2-hydroxy-5-methyl-1,2-dihydropyrimidin-6-one with MolForge

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Related Compounds

2-amino-9-[(2R,4R,5S)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-amino-2-hydroxy-2,6-dihydro-1H-pyrimidin-3-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2,3-dihydro-1H-purin-6-one;4-amino-1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-amino-1,2,3,6-tetrahydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[hydroxy-[(2R,3R,5R)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-5-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
CID 157197501
2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-1H-purin-6-one
CID 140914085
9-[4-[hydroxy(methoxy)phosphinothioyl]oxy-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-2-yl]purin-6-amine
CID 89240282
2-amino-9-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]-1H-purin-6-one
CID 166508373
1-[5-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[2-[[hydroxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22836239
[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methyl dihydrogen phosphate
CID 22836097
1-[(2R,4R)-5-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 137207337
1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 164700713
1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-amino-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-2-[[[(2R,3R,5R)-5-(6-amino-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-2-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 140771539
1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 162703830
1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 167334829
2-amino-9-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[ethoxy(hydroxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 154606227

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4R,5S)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-amino-2-hydroxy-2,6-dihydro-1H-pyrimidin-3-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-amino-1,2,3,6-tetrahydropurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2-hydroxy-5-methyl-1,2-dihydropyrimidin-6-one?
The IUPAC name of 3-[(2R,4R,5S)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-amino-2-hydroxy-2,6-dihydro-1H-pyrimidin-3-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-amino-1,2,3,6-tetrahydropurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2-hydroxy-5-methyl-1,2-dihydropyrimidin-6-one (CID 59113836) is 3-[(2R,4R,5S)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-amino-2-hydroxy-2,6-dihydro-1H-pyrimidin-3-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-amino-1,2,3,6-tetrahydropurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2-hydroxy-5-methyl-1,2-dihydropyrimidin-6-one.
What is the SMILES notation for 3-[(2R,4R,5S)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-amino-2-hydroxy-2,6-dihydro-1H-pyrimidin-3-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-amino-1,2,3,6-tetrahydropurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2-hydroxy-5-methyl-1,2-dihydropyrimidin-6-one?
The canonical SMILES for 3-[(2R,4R,5S)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-amino-2-hydroxy-2,6-dihydro-1H-pyrimidin-3-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-amino-1,2,3,6-tetrahydropurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2-hydroxy-5-methyl-1,2-dihydropyrimidin-6-one is COP(O)(=S)OC[C@H]1O[C@@H](N2C=CC(N)NC2O)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c2NCNC3N)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](N2C=C(C)C(=O)NC2O)C[C@H]1C.
What is the InChIKey of 3-[(2R,4R,5S)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-amino-2-hydroxy-2,6-dihydro-1H-pyrimidin-3-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-amino-1,2,3,6-tetrahydropurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2-hydroxy-5-methyl-1,2-dihydropyrimidin-6-one?
The InChIKey is GFYGXFFUINHTMX-KBVYOKAMSA-N. The full InChI is InChI=1S/C31H53N10O15P3S3/c1-15-6-23(40-9-16(2)29(42)38-31(40)44)52-19(15)10-50-58(46,61)56-18-8-25(41-14-36-26-27(33)34-13-35-28(26)41)54-21(18)12-51-59(47,62)55-17-7-24(39-5-4-22(32)37-30(39)43)53-20(17)11-49-57(45,60)48-3/h4-5,9,14-15,17-25,27,30-31,34-35,37,43-44H,6-8,10-13,32-33H2,1-3H3,(H,38,42)(H,45,60)(H,46,61)(H,47,62)/t15-,17-,18-,19-,20-,21-,22?,23-,24-,25-,27?,30?,31?,57?,58?,59?/m1/s1.
What are the key properties of 3-[(2R,4R,5S)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-amino-2-hydroxy-2,6-dihydro-1H-pyrimidin-3-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-amino-1,2,3,6-tetrahydropurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2-hydroxy-5-methyl-1,2-dihydropyrimidin-6-one?
3-[(2R,4R,5S)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-amino-2-hydroxy-2,6-dihydro-1H-pyrimidin-3-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-amino-1,2,3,6-tetrahydropurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2-hydroxy-5-methyl-1,2-dihydropyrimidin-6-one has a molecular weight of 994.94 g/mol, XLogP of -1.33, 17 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4R,5S)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-amino-2-hydroxy-2,6-dihydro-1H-pyrimidin-3-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-amino-1,2,3,6-tetrahydropurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2-hydroxy-5-methyl-1,2-dihydropyrimidin-6-one is sourced from PubChem (CID 59113836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).