(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-dihydroxyphosphinothioyloxy-2-fluoro-5-(hydroxymethyl)oxolan-3-ol

C10H13FN5O6PS — CID 175706702

IUPAC(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-dihydroxyphosphinothioyloxy-2-fluoro-5-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnc2c1ncn2[C@]1(F)O[C@H](CO)[C@@H](OP(O)(O)=S)[C@H]1O
InChIInChI=1S/C10H13FN5O6PS/c11-10(16-3-15-5-8(12)13-2-14-9(5)16)7(18)6(4(1-17)21-10)22-23(19,20)24/h2-4,6-7,17-18H,1H2,(H2,12,13,14)(H2,19,20,24)/t4-,6-,7-,10+/m1/s1
InChIKeyPSYNGOYWUIWYQZ-CRKDRTNXSA-N
MW381.28 g/mol
LogP-1.67
Rot. Bonds4

About (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-dihydroxyphosphinothioyloxy-2-fluoro-5-(hydroxymethyl)oxolan-3-ol

(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-dihydroxyphosphinothioyloxy-2-fluoro-5-(hydroxymethyl)oxolan-3-ol (PubChem CID 175706702) has the molecular formula C10H13FN5O6PS and a molecular weight of 381.28 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-dihydroxyphosphinothioyloxy-2-fluoro-5-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-dihydroxyphosphinothioyloxy-2-fluoro-5-(hydroxymethyl)oxolan-3-ol
PubChem CID175706702
Molecular FormulaC10H13FN5O6PS
Molecular Weight381.28 g/mol
Exact Mass381.03
IUPAC Name(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-dihydroxyphosphinothioyloxy-2-fluoro-5-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnc2c1ncn2[C@]1(F)O[C@H](CO)[C@@H](OP(O)(O)=S)[C@H]1O
InChIInChI=1S/C10H13FN5O6PS/c11-10(16-3-15-5-8(12)13-2-14-9(5)16)7(18)6(4(1-17)21-10)22-23(19,20)24/h2-4,6-7,17-18H,1H2,(H2,12,13,14)(H2,19,20,24)/t4-,6-,7-,10+/m1/s1
InChIKeyPSYNGOYWUIWYQZ-CRKDRTNXSA-N
XLogP-1.67
TPSA169.00 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.28
LogP ≤ 5-1.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-[(2S,3R,4S,5R)-4-dihydroxyphosphinothioyloxy-2-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 175706701
[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-5-fluoro-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 67536616
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 126731683
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 68646354
(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 58142645
(2R,3R,4S,5R)-2-(1-adamantyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 68586747
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[tert-butyl(dimethyl)silyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67570457
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol
CID 139639688
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-cyclopentyloxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 69298327
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-5-cyclohexyl-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 140975492
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-chloromethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154422167
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-5-(difluoromethyl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol
CID 87534735

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-dihydroxyphosphinothioyloxy-2-fluoro-5-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-dihydroxyphosphinothioyloxy-2-fluoro-5-(hydroxymethyl)oxolan-3-ol (CID 175706702) is (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-dihydroxyphosphinothioyloxy-2-fluoro-5-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-dihydroxyphosphinothioyloxy-2-fluoro-5-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-dihydroxyphosphinothioyloxy-2-fluoro-5-(hydroxymethyl)oxolan-3-ol is Nc1ncnc2c1ncn2[C@]1(F)O[C@H](CO)[C@@H](OP(O)(O)=S)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-dihydroxyphosphinothioyloxy-2-fluoro-5-(hydroxymethyl)oxolan-3-ol?
The InChIKey is PSYNGOYWUIWYQZ-CRKDRTNXSA-N. The full InChI is InChI=1S/C10H13FN5O6PS/c11-10(16-3-15-5-8(12)13-2-14-9(5)16)7(18)6(4(1-17)21-10)22-23(19,20)24/h2-4,6-7,17-18H,1H2,(H2,12,13,14)(H2,19,20,24)/t4-,6-,7-,10+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-dihydroxyphosphinothioyloxy-2-fluoro-5-(hydroxymethyl)oxolan-3-ol?
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-dihydroxyphosphinothioyloxy-2-fluoro-5-(hydroxymethyl)oxolan-3-ol has a molecular weight of 381.28 g/mol, XLogP of -1.67, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-dihydroxyphosphinothioyloxy-2-fluoro-5-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 175706702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).