1-[(2R,5S)-5-[[[(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(dihydroxyphosphinothioyloxymethyl)cyclobutyl]methoxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-5H-imidazo[2,1-b]purin-4-one

C23H28N10O8P2S2 — CID 167195963

IUPAC1-[(2R,5S)-5-[[[(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(dihydroxyphosphinothioyloxymethyl)cyclobutyl]methoxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-5H-imidazo[2,1-b]purin-4-one
SMILESNc1ncnc2c1ncn2[C@@H]1C[C@H](COP(O)(O)=S)[C@H]1COP(=O)(S)OC[C@@H]1CC[C@H](n2cnc3c(=O)[nH]c4nccn4c32)O1
InChIInChI=1S/C23H28N10O8P2S2/c24-19-17-20(27-9-26-19)32(10-28-17)15-5-12(6-38-42(35,36)44)14(15)8-40-43(37,45)39-7-13-1-2-16(41-13)33-11-29-18-21(34)30-23-25-3-4-31(23)22(18)33/h3-4,9-16H,1-2,5-8H2,(H,37,45)(H2,24,26,27)(H,25,30,34)(H2,35,36,44)/t12-,13+,14-,15-,16-,43?/m1/s1
InChIKeyJTDJLECBFNESGH-WVGIEWTCSA-N
MW698.62 g/mol
LogP1.95
Rot. Bonds11

About 1-[(2R,5S)-5-[[[(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(dihydroxyphosphinothioyloxymethyl)cyclobutyl]methoxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-5H-imidazo[2,1-b]purin-4-one

1-[(2R,5S)-5-[[[(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(dihydroxyphosphinothioyloxymethyl)cyclobutyl]methoxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-5H-imidazo[2,1-b]purin-4-one (PubChem CID 167195963) has the molecular formula C23H28N10O8P2S2 and a molecular weight of 698.62 g/mol. Its IUPAC name is 1-[(2R,5S)-5-[[[(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(dihydroxyphosphinothioyloxymethyl)cyclobutyl]methoxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-5H-imidazo[2,1-b]purin-4-one.

Molecular Properties

Compound Name1-[(2R,5S)-5-[[[(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(dihydroxyphosphinothioyloxymethyl)cyclobutyl]methoxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-5H-imidazo[2,1-b]purin-4-one
PubChem CID167195963
Molecular FormulaC23H28N10O8P2S2
Molecular Weight698.62 g/mol
Exact Mass698.10
IUPAC Name1-[(2R,5S)-5-[[[(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(dihydroxyphosphinothioyloxymethyl)cyclobutyl]methoxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-5H-imidazo[2,1-b]purin-4-one
SMILESNc1ncnc2c1ncn2[C@@H]1C[C@H](COP(O)(O)=S)[C@H]1COP(=O)(S)OC[C@@H]1CC[C@H](n2cnc3c(=O)[nH]c4nccn4c32)O1
InChIInChI=1S/C23H28N10O8P2S2/c24-19-17-20(27-9-26-19)32(10-28-17)15-5-12(6-38-42(35,36)44)14(15)8-40-43(37,45)39-7-13-1-2-16(41-13)33-11-29-18-21(34)30-23-25-3-4-31(23)22(18)33/h3-4,9-16H,1-2,5-8H2,(H,37,45)(H2,24,26,27)(H,25,30,34)(H2,35,36,44)/t12-,13+,14-,15-,16-,43?/m1/s1
InChIKeyJTDJLECBFNESGH-WVGIEWTCSA-N
XLogP1.95
TPSA232.05 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.62
LogP ≤ 51.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[(2R,5S)-5-[[[(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(dihydroxyphosphinothioyloxymethyl)cyclobutyl]methoxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-5H-imidazo[2,1-b]purin-4-one with MolForge

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Related Compounds

CID 131872177
CID 131872177
sodium [[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46176227
sodium [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] phosphate
CID 23689368
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol
CID 155062621
[(1R,3S)-2-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(3-carbamoyl-1H-pyrazol-5-yl)cyclobutyl]methyl dihydrogen phosphate
CID 137452399
[[(2R,3S)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 170295522
[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;butane;ethane;pentan-2-ol
CID 145362148
[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphite;[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;methanol
CID 176553645
[[(2S,3S,5R)-2-[[amino(hydroxy)phosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]amino]-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]-oxophosphanium
CID 137421145
[(2R,3S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl dihydrogen phosphate
CID 15954478
9-[(2R,5S)-5-[2-[amino(hydroxy)phosphinothioyl]oxyethyl]oxolan-2-yl]purin-6-amine
CID 163488341
[3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (4-fluorophenyl) hydrogen phosphate
CID 19018865

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-5-[[[(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(dihydroxyphosphinothioyloxymethyl)cyclobutyl]methoxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-5H-imidazo[2,1-b]purin-4-one?
The IUPAC name of 1-[(2R,5S)-5-[[[(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(dihydroxyphosphinothioyloxymethyl)cyclobutyl]methoxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-5H-imidazo[2,1-b]purin-4-one (CID 167195963) is 1-[(2R,5S)-5-[[[(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(dihydroxyphosphinothioyloxymethyl)cyclobutyl]methoxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-5H-imidazo[2,1-b]purin-4-one.
What is the SMILES notation for 1-[(2R,5S)-5-[[[(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(dihydroxyphosphinothioyloxymethyl)cyclobutyl]methoxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-5H-imidazo[2,1-b]purin-4-one?
The canonical SMILES for 1-[(2R,5S)-5-[[[(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(dihydroxyphosphinothioyloxymethyl)cyclobutyl]methoxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-5H-imidazo[2,1-b]purin-4-one is Nc1ncnc2c1ncn2[C@@H]1C[C@H](COP(O)(O)=S)[C@H]1COP(=O)(S)OC[C@@H]1CC[C@H](n2cnc3c(=O)[nH]c4nccn4c32)O1.
What is the InChIKey of 1-[(2R,5S)-5-[[[(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(dihydroxyphosphinothioyloxymethyl)cyclobutyl]methoxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-5H-imidazo[2,1-b]purin-4-one?
The InChIKey is JTDJLECBFNESGH-WVGIEWTCSA-N. The full InChI is InChI=1S/C23H28N10O8P2S2/c24-19-17-20(27-9-26-19)32(10-28-17)15-5-12(6-38-42(35,36)44)14(15)8-40-43(37,45)39-7-13-1-2-16(41-13)33-11-29-18-21(34)30-23-25-3-4-31(23)22(18)33/h3-4,9-16H,1-2,5-8H2,(H,37,45)(H2,24,26,27)(H,25,30,34)(H2,35,36,44)/t12-,13+,14-,15-,16-,43?/m1/s1.
What are the key properties of 1-[(2R,5S)-5-[[[(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(dihydroxyphosphinothioyloxymethyl)cyclobutyl]methoxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-5H-imidazo[2,1-b]purin-4-one?
1-[(2R,5S)-5-[[[(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(dihydroxyphosphinothioyloxymethyl)cyclobutyl]methoxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-5H-imidazo[2,1-b]purin-4-one has a molecular weight of 698.62 g/mol, XLogP of 1.95, 11 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-5-[[[(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(dihydroxyphosphinothioyloxymethyl)cyclobutyl]methoxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-5H-imidazo[2,1-b]purin-4-one is sourced from PubChem (CID 167195963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).