4-amino-1-[(2R,3R,4S,5R)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one

C9H15N3O9P2S2 — CID 174719495

IUPAC4-amino-1-[(2R,3R,4S,5R)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@H](COP(O)(=S)OP(O)(O)=S)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C9H15N3O9P2S2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-23(18,25)21-22(16,17)24/h1-2,4,6-8,13-14H,3H2,(H,18,25)(H2,10,11,15)(H2,16,17,24)/t4-,6-,7-,8-,23?/m1/s1
InChIKeyQWJFWFVRLQXDLM-DNFBOJERSA-N
MW435.31 g/mol
LogP-2.10
Rot. Bonds6

About 4-amino-1-[(2R,3R,4S,5R)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,3R,4S,5R)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one (PubChem CID 174719495) has the molecular formula C9H15N3O9P2S2 and a molecular weight of 435.31 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4S,5R)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3R,4S,5R)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
PubChem CID174719495
Molecular FormulaC9H15N3O9P2S2
Molecular Weight435.31 g/mol
Exact Mass434.97
IUPAC Name4-amino-1-[(2R,3R,4S,5R)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@H](COP(O)(=S)OP(O)(O)=S)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C9H15N3O9P2S2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-23(18,25)21-22(16,17)24/h1-2,4,6-8,13-14H,3H2,(H,18,25)(H2,10,11,15)(H2,16,17,24)/t4-,6-,7-,8-,23?/m1/s1
InChIKeyQWJFWFVRLQXDLM-DNFBOJERSA-N
XLogP-2.10
TPSA189.75 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500435.31
LogP ≤ 5-2.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-amino-1-[(2R,3R,4S,5R)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one with MolForge

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Related Compounds

[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-fluorophosphinic acid
CID 87861929
[(2R,3R,5R)-5-(4-(15N)azanyl-2-oxo(2,4,5,6-13C4,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494410
[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171699509
D-Cytidine 5'-monophosphate disodium salt
CID 66820829
[[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699329
[[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 174935633
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 21115981
disodium;[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate
CID 133124988
disodium;[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate
CID 46873240
[2-aminoethoxy(hydroxy)phosphoryl] [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 125336026
4-amino-1-[(2R,3R,4S,5R)-5-[[[[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
CID 146034529
4-amino-1-[(4R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59721059

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one (CID 174719495) is 4-amino-1-[(2R,3R,4S,5R)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3R,4S,5R)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3R,4S,5R)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one is Nc1ccn([C@@H]2O[C@H](COP(O)(=S)OP(O)(O)=S)[C@@H](O)[C@H]2O)c(=O)n1.
What is the InChIKey of 4-amino-1-[(2R,3R,4S,5R)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one?
The InChIKey is QWJFWFVRLQXDLM-DNFBOJERSA-N. The full InChI is InChI=1S/C9H15N3O9P2S2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-23(18,25)21-22(16,17)24/h1-2,4,6-8,13-14H,3H2,(H,18,25)(H2,10,11,15)(H2,16,17,24)/t4-,6-,7-,8-,23?/m1/s1.
What are the key properties of 4-amino-1-[(2R,3R,4S,5R)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,3R,4S,5R)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one has a molecular weight of 435.31 g/mol, XLogP of -2.10, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3R,4S,5R)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 174719495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).