9-[(2R,3R,4S,5S)-3-hydroxy-4-methyl-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one

C13H17N4O4PS3 — CID 162202845

IUPAC9-[(2R,3R,4S,5S)-3-hydroxy-4-methyl-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one
SMILESC[C@H]1[C@@H](O)[C@H](n2cnc3c(=O)[nH]cnc32)O[C@@H]1COP1(=S)SCCS1
InChIInChI=1S/C13H17N4O4PS3/c1-7-8(4-20-22(23)24-2-3-25-22)21-13(10(7)18)17-6-16-9-11(17)14-5-15-12(9)19/h5-8,10,13,18H,2-4H2,1H3,(H,14,15,19)/t7-,8-,10-,13-/m1/s1
InChIKeyZRURYHDYVZSUPO-ISDYYCSASA-N
MW420.48 g/mol
LogP1.74
Rot. Bonds4

About 9-[(2R,3R,4S,5S)-3-hydroxy-4-methyl-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one

9-[(2R,3R,4S,5S)-3-hydroxy-4-methyl-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one (PubChem CID 162202845) has the molecular formula C13H17N4O4PS3 and a molecular weight of 420.48 g/mol. Its IUPAC name is 9-[(2R,3R,4S,5S)-3-hydroxy-4-methyl-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,3R,4S,5S)-3-hydroxy-4-methyl-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one
PubChem CID162202845
Molecular FormulaC13H17N4O4PS3
Molecular Weight420.48 g/mol
Exact Mass420.01
IUPAC Name9-[(2R,3R,4S,5S)-3-hydroxy-4-methyl-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one
SMILESC[C@H]1[C@@H](O)[C@H](n2cnc3c(=O)[nH]cnc32)O[C@@H]1COP1(=S)SCCS1
InChIInChI=1S/C13H17N4O4PS3/c1-7-8(4-20-22(23)24-2-3-25-22)21-13(10(7)18)17-6-16-9-11(17)14-5-15-12(9)19/h5-8,10,13,18H,2-4H2,1H3,(H,14,15,19)/t7-,8-,10-,13-/m1/s1
InChIKeyZRURYHDYVZSUPO-ISDYYCSASA-N
XLogP1.74
TPSA102.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 9-[(2R,3R,4S,5S)-3-hydroxy-4-methyl-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one with MolForge

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Launch Full Analysis

Related Compounds

2-amino-9-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 152712704
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;ethane
CID 143728569
9-[(2R,3R,4S)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-1H-purin-6-one
CID 138506458
9-[(2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
CID 136716934
9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135992491
9-[(2R,3S,4S,5R)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136806578
9-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135885678
9-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]-1H-purin-6-one
CID 136842745
9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135928013
9-[(2R,3S,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one
CID 141261243
9-[(2R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-1H-purin-6-one
CID 135966732
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;mercury
CID 175730179

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4S,5S)-3-hydroxy-4-methyl-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 9-[(2R,3R,4S,5S)-3-hydroxy-4-methyl-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one (CID 162202845) is 9-[(2R,3R,4S,5S)-3-hydroxy-4-methyl-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,3R,4S,5S)-3-hydroxy-4-methyl-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 9-[(2R,3R,4S,5S)-3-hydroxy-4-methyl-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one is C[C@H]1[C@@H](O)[C@H](n2cnc3c(=O)[nH]cnc32)O[C@@H]1COP1(=S)SCCS1.
What is the InChIKey of 9-[(2R,3R,4S,5S)-3-hydroxy-4-methyl-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one?
The InChIKey is ZRURYHDYVZSUPO-ISDYYCSASA-N. The full InChI is InChI=1S/C13H17N4O4PS3/c1-7-8(4-20-22(23)24-2-3-25-22)21-13(10(7)18)17-6-16-9-11(17)14-5-15-12(9)19/h5-8,10,13,18H,2-4H2,1H3,(H,14,15,19)/t7-,8-,10-,13-/m1/s1.
What are the key properties of 9-[(2R,3R,4S,5S)-3-hydroxy-4-methyl-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one?
9-[(2R,3R,4S,5S)-3-hydroxy-4-methyl-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one has a molecular weight of 420.48 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4S,5S)-3-hydroxy-4-methyl-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 162202845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).