4-[3-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[ethoxy(hydroxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]cyclobutyl]pyridine-2-carboxamide

C23H31N7O8P2S2 — CID 167072960

IUPAC4-[3-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[ethoxy(hydroxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]cyclobutyl]pyridine-2-carboxamide
SMILESCCOP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1OP(=O)(S)OCC1CC(c2ccnc(C(N)=O)c2)C1
InChIInChI=1S/C23H31N7O8P2S2/c1-2-34-39(32,41)36-10-18-17(8-19(37-18)30-12-29-20-21(24)27-11-28-23(20)30)38-40(33,42)35-9-13-5-15(6-13)14-3-4-26-16(7-14)22(25)31/h3-4,7,11-13,15,17-19H,2,5-6,8-10H2,1H3,(H2,25,31)(H,32,41)(H,33,42)(H2,24,27,28)/t13?,15?,17-,18+,19+,39?,40?/m0/s1
InChIKeyFFCCVVHSSNYBNY-PWVWBYKISA-N
MW659.62 g/mol
LogP3.09
Rot. Bonds13

About 4-[3-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[ethoxy(hydroxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]cyclobutyl]pyridine-2-carboxamide

4-[3-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[ethoxy(hydroxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]cyclobutyl]pyridine-2-carboxamide (PubChem CID 167072960) has the molecular formula C23H31N7O8P2S2 and a molecular weight of 659.62 g/mol. Its IUPAC name is 4-[3-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[ethoxy(hydroxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]cyclobutyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[3-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[ethoxy(hydroxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]cyclobutyl]pyridine-2-carboxamide
PubChem CID167072960
Molecular FormulaC23H31N7O8P2S2
Molecular Weight659.62 g/mol
Exact Mass659.12
IUPAC Name4-[3-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[ethoxy(hydroxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]cyclobutyl]pyridine-2-carboxamide
SMILESCCOP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1OP(=O)(S)OCC1CC(c2ccnc(C(N)=O)c2)C1
InChIInChI=1S/C23H31N7O8P2S2/c1-2-34-39(32,41)36-10-18-17(8-19(37-18)30-12-29-20-21(24)27-11-28-23(20)30)38-40(33,42)35-9-13-5-15(6-13)14-3-4-26-16(7-14)22(25)31/h3-4,7,11-13,15,17-19H,2,5-6,8-10H2,1H3,(H2,25,31)(H,32,41)(H,33,42)(H2,24,27,28)/t13?,15?,17-,18+,19+,39?,40?/m0/s1
InChIKeyFFCCVVHSSNYBNY-PWVWBYKISA-N
XLogP3.09
TPSA209.05 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.62
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[3-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[ethoxy(hydroxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]cyclobutyl]pyridine-2-carboxamide with MolForge

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Related Compounds

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
9-[4-[hydroxy(methoxy)phosphinothioyl]oxy-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-2-yl]purin-6-amine
CID 89240282
1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-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-(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-sulfanylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 170518685
1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-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-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 164793720
1-[(2R,5R)-5-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]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]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-dihydroxyphosphinothioyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 176774678
4-amino-1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 10235567
2-amino-9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]-1H-purin-6-one
CID 177296452
1-[(2R,5S)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[methoxy(sulfanyl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methylideneoxolan-2-yl]benzotriazole-4-carboxamide
CID 154990484
1-[(2R,5R)-5-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-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]-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 176774661
1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-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]-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 170673695
1-[(2R,5R)-5-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,5R)-3-[[(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-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 122629284
1-[(2R,4R,5R)-4-[[(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-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-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-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 174152687

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[ethoxy(hydroxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]cyclobutyl]pyridine-2-carboxamide?
The IUPAC name of 4-[3-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[ethoxy(hydroxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]cyclobutyl]pyridine-2-carboxamide (CID 167072960) is 4-[3-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[ethoxy(hydroxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]cyclobutyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[3-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[ethoxy(hydroxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]cyclobutyl]pyridine-2-carboxamide?
The canonical SMILES for 4-[3-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[ethoxy(hydroxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]cyclobutyl]pyridine-2-carboxamide is CCOP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1OP(=O)(S)OCC1CC(c2ccnc(C(N)=O)c2)C1.
What is the InChIKey of 4-[3-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[ethoxy(hydroxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]cyclobutyl]pyridine-2-carboxamide?
The InChIKey is FFCCVVHSSNYBNY-PWVWBYKISA-N. The full InChI is InChI=1S/C23H31N7O8P2S2/c1-2-34-39(32,41)36-10-18-17(8-19(37-18)30-12-29-20-21(24)27-11-28-23(20)30)38-40(33,42)35-9-13-5-15(6-13)14-3-4-26-16(7-14)22(25)31/h3-4,7,11-13,15,17-19H,2,5-6,8-10H2,1H3,(H2,25,31)(H,32,41)(H,33,42)(H2,24,27,28)/t13?,15?,17-,18+,19+,39?,40?/m0/s1.
What are the key properties of 4-[3-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[ethoxy(hydroxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]cyclobutyl]pyridine-2-carboxamide?
4-[3-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[ethoxy(hydroxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]cyclobutyl]pyridine-2-carboxamide has a molecular weight of 659.62 g/mol, XLogP of 3.09, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[ethoxy(hydroxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]cyclobutyl]pyridine-2-carboxamide is sourced from PubChem (CID 167072960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).