9-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-2-yl]-2-imino-5H-purin-6-one

C10H14N5O6PS — CID 163199924

IUPAC9-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-2-yl]-2-imino-5H-purin-6-one
SMILES[H]/N=C1/N=C2C(N=CN2[C@H]2C[C@@H](O)[C@@H](COP(O)(O)=S)O2)C(=O)N1
InChIInChI=1S/C10H14N5O6PS/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(21-6)2-20-22(18,19)23/h3-7,16H,1-2H2,(H2,11,14,17)(H2,18,19,23)/t4-,5-,6-,7?/m1/s1
InChIKeyBEAMWINPDMALSI-RKEPMNIXSA-N
MW363.29 g/mol
LogP-2.14
Rot. Bonds4

About 9-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-2-yl]-2-imino-5H-purin-6-one

9-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-2-yl]-2-imino-5H-purin-6-one (PubChem CID 163199924) has the molecular formula C10H14N5O6PS and a molecular weight of 363.29 g/mol. Its IUPAC name is 9-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-2-yl]-2-imino-5H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-2-yl]-2-imino-5H-purin-6-one
PubChem CID163199924
Molecular FormulaC10H14N5O6PS
Molecular Weight363.29 g/mol
Exact Mass363.04
IUPAC Name9-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-2-yl]-2-imino-5H-purin-6-one
SMILES[H]/N=C1/N=C2C(N=CN2[C@H]2C[C@@H](O)[C@@H](COP(O)(O)=S)O2)C(=O)N1
InChIInChI=1S/C10H14N5O6PS/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(21-6)2-20-22(18,19)23/h3-7,16H,1-2H2,(H2,11,14,17)(H2,18,19,23)/t4-,5-,6-,7?/m1/s1
InChIKeyBEAMWINPDMALSI-RKEPMNIXSA-N
XLogP-2.14
TPSA160.06 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 5-2.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,5R)-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 156594921
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-5H-purin-6-one;hydrate
CID 146674704
[[[(2S,3R,5R)-3-(hydroxymethyl)-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 138962038
calcium [3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate
CID 171036373
CID 169408588
CID 169408588
9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-imino-5H-purin-6-one
CID 171037029
9-(2-hydroxyethoxymethyl)-2-imino-5H-purin-6-one
CID 135905230
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-iminopurine-6,8-dione
CID 157423768
4-amino-1-[(2R,4S,5R)-5-[[amino(hydroxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 67722276
CID 156592060
CID 156592060
1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy(phosphanyl)phosphinothioyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 162301563
[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 624

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-2-yl]-2-imino-5H-purin-6-one?
The IUPAC name of 9-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-2-yl]-2-imino-5H-purin-6-one (CID 163199924) is 9-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-2-yl]-2-imino-5H-purin-6-one.
What is the SMILES notation for 9-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-2-yl]-2-imino-5H-purin-6-one?
The canonical SMILES for 9-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-2-yl]-2-imino-5H-purin-6-one is [H]/N=C1/N=C2C(N=CN2[C@H]2C[C@@H](O)[C@@H](COP(O)(O)=S)O2)C(=O)N1.
What is the InChIKey of 9-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-2-yl]-2-imino-5H-purin-6-one?
The InChIKey is BEAMWINPDMALSI-RKEPMNIXSA-N. The full InChI is InChI=1S/C10H14N5O6PS/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(21-6)2-20-22(18,19)23/h3-7,16H,1-2H2,(H2,11,14,17)(H2,18,19,23)/t4-,5-,6-,7?/m1/s1.
What are the key properties of 9-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-2-yl]-2-imino-5H-purin-6-one?
9-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-2-yl]-2-imino-5H-purin-6-one has a molecular weight of 363.29 g/mol, XLogP of -2.14, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-2-yl]-2-imino-5H-purin-6-one is sourced from PubChem (CID 163199924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).