2-amino-9-[(2S,3R,4S,5R)-4-dihydroxyphosphinothioyloxy-2-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

C10H13FN5O7PS — CID 175706701

IUPAC2-amino-9-[(2S,3R,4S,5R)-4-dihydroxyphosphinothioyloxy-2-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@]2(F)O[C@H](CO)[C@@H](OP(O)(O)=S)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C10H13FN5O7PS/c11-10(6(18)5(3(1-17)22-10)23-24(20,21)25)16-2-13-4-7(16)14-9(12)15-8(4)19/h2-3,5-6,17-18H,1H2,(H2,20,21,25)(H3,12,14,15,19)/t3-,5-,6-,10+/m1/s1
InChIKeyHVUCOYACOTXWRR-VITAEQTISA-N
MW397.28 g/mol
LogP-2.37
Rot. Bonds4

About 2-amino-9-[(2S,3R,4S,5R)-4-dihydroxyphosphinothioyloxy-2-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2S,3R,4S,5R)-4-dihydroxyphosphinothioyloxy-2-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 175706701) has the molecular formula C10H13FN5O7PS and a molecular weight of 397.28 g/mol. Its IUPAC name is 2-amino-9-[(2S,3R,4S,5R)-4-dihydroxyphosphinothioyloxy-2-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2S,3R,4S,5R)-4-dihydroxyphosphinothioyloxy-2-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID175706701
Molecular FormulaC10H13FN5O7PS
Molecular Weight397.28 g/mol
Exact Mass397.03
IUPAC Name2-amino-9-[(2S,3R,4S,5R)-4-dihydroxyphosphinothioyloxy-2-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@]2(F)O[C@H](CO)[C@@H](OP(O)(O)=S)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C10H13FN5O7PS/c11-10(6(18)5(3(1-17)22-10)23-24(20,21)25)16-2-13-4-7(16)14-9(12)15-8(4)19/h2-3,5-6,17-18H,1H2,(H2,20,21,25)(H3,12,14,15,19)/t3-,5-,6-,10+/m1/s1
InChIKeyHVUCOYACOTXWRR-VITAEQTISA-N
XLogP-2.37
TPSA188.97 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.28
LogP ≤ 5-2.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-dihydroxyphosphinothioyloxy-2-fluoro-5-(hydroxymethyl)oxolan-3-ol
CID 175706702
2-amino-9-[(2R,3R,4S,5R)-4-dihydroxyphosphinothioyloxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136594144
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-hexadecyl-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 171421237
2-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one
CID 136967723
(2-amino-6-oxo-1H-purin-9-yl) [(2S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate
CID 174646959
2-amino-9-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-1-yl]-1H-purin-6-one
CID 136811217
Guanosine-3'-monophosphate disodium
CID 170847403
CID 137179828
CID 137179828
2-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylsilyloxolan-2-yl]-1H-purin-6-one
CID 151969304
CID 170845327
CID 170845327
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135398727
2-amino-9-[(2R,3S,4R,5R)-3-[[(1R,3R,4S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 155048276

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2S,3R,4S,5R)-4-dihydroxyphosphinothioyloxy-2-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2S,3R,4S,5R)-4-dihydroxyphosphinothioyloxy-2-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 175706701) is 2-amino-9-[(2S,3R,4S,5R)-4-dihydroxyphosphinothioyloxy-2-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2S,3R,4S,5R)-4-dihydroxyphosphinothioyloxy-2-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2S,3R,4S,5R)-4-dihydroxyphosphinothioyloxy-2-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@]2(F)O[C@H](CO)[C@@H](OP(O)(O)=S)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(2S,3R,4S,5R)-4-dihydroxyphosphinothioyloxy-2-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is HVUCOYACOTXWRR-VITAEQTISA-N. The full InChI is InChI=1S/C10H13FN5O7PS/c11-10(6(18)5(3(1-17)22-10)23-24(20,21)25)16-2-13-4-7(16)14-9(12)15-8(4)19/h2-3,5-6,17-18H,1H2,(H2,20,21,25)(H3,12,14,15,19)/t3-,5-,6-,10+/m1/s1.
What are the key properties of 2-amino-9-[(2S,3R,4S,5R)-4-dihydroxyphosphinothioyloxy-2-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(2S,3R,4S,5R)-4-dihydroxyphosphinothioyloxy-2-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 397.28 g/mol, XLogP of -2.37, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2S,3R,4S,5R)-4-dihydroxyphosphinothioyloxy-2-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 175706701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).