2-amino-9-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(2-methylsulfanylphenyl)sulfanylmethoxy]oxolan-2-yl]-1H-purin-6-one

C18H21N5O4S2 — CID 135446944

IUPAC2-amino-9-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(2-methylsulfanylphenyl)sulfanylmethoxy]oxolan-2-yl]-1H-purin-6-one
SMILESCSc1ccccc1SCO[C@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO
InChIInChI=1S/C18H21N5O4S2/c1-28-12-4-2-3-5-13(12)29-9-26-10-6-14(27-11(10)7-24)23-8-20-15-16(23)21-18(19)22-17(15)25/h2-5,8,10-11,14,24H,6-7,9H2,1H3,(H3,19,21,22,25)/t10-,11+,14+/m0/s1
InChIKeySTGCQLQVIICJLB-MISXGVKJSA-N
MW435.53 g/mol
LogP1.84
Rot. Bonds7

About 2-amino-9-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(2-methylsulfanylphenyl)sulfanylmethoxy]oxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(2-methylsulfanylphenyl)sulfanylmethoxy]oxolan-2-yl]-1H-purin-6-one (PubChem CID 135446944) has the molecular formula C18H21N5O4S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 2-amino-9-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(2-methylsulfanylphenyl)sulfanylmethoxy]oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(2-methylsulfanylphenyl)sulfanylmethoxy]oxolan-2-yl]-1H-purin-6-one
PubChem CID135446944
Molecular FormulaC18H21N5O4S2
Molecular Weight435.53 g/mol
Exact Mass435.10
IUPAC Name2-amino-9-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(2-methylsulfanylphenyl)sulfanylmethoxy]oxolan-2-yl]-1H-purin-6-one
SMILESCSc1ccccc1SCO[C@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO
InChIInChI=1S/C18H21N5O4S2/c1-28-12-4-2-3-5-13(12)29-9-26-10-6-14(27-11(10)7-24)23-8-20-15-16(23)21-18(19)22-17(15)25/h2-5,8,10-11,14,24H,6-7,9H2,1H3,(H3,19,21,22,25)/t10-,11+,14+/m0/s1
InChIKeySTGCQLQVIICJLB-MISXGVKJSA-N
XLogP1.84
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

9-(4-hydroxybutyl)-2-phenylsulfanyl-1H-purin-6-one
CID 135483637
2,8-diamino-9-[(3R,4S,5S)-3,4-dihydroxy-5-(phenylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one
CID 135976361
9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-[2-(benzenesulfonyl)ethylsulfanyl]-1H-purin-6-one
CID 136065583
3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-thiophen-2-yl-5H-imidazo[1,2-a]purin-9-one
CID 44245920
8-Benzylsulfanyl-9-(3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1,9-dihydro-purin-6-one
CID 135447952
n2-Phenyldeoxyguanosine
CID 135415619
2-amino-8-(4-chlorophenyl)sulfanyl-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135665268
Rp-8-pCPT-cGMPS
CID 135529082
5-benzylsulfanyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide
CID 46873954
2-amino-9-[(2R,4S,5R)-4-(1,3-benzodithiol-2-yloxy)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-purin-6-one
CID 135446943
2-amino-9-[(2R,3R,4R,5R)-3-(1,3-benzodithiol-2-yloxy)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-purin-6-one
CID 135446945
9-[(2R,3R,4R,5R)-3-(1,3-benzodithiol-2-yloxy)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-purin-6-one
CID 135446946

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(2-methylsulfanylphenyl)sulfanylmethoxy]oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(2-methylsulfanylphenyl)sulfanylmethoxy]oxolan-2-yl]-1H-purin-6-one (CID 135446944) is 2-amino-9-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(2-methylsulfanylphenyl)sulfanylmethoxy]oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(2-methylsulfanylphenyl)sulfanylmethoxy]oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(2-methylsulfanylphenyl)sulfanylmethoxy]oxolan-2-yl]-1H-purin-6-one is CSc1ccccc1SCO[C@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO.
What is the InChIKey of 2-amino-9-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(2-methylsulfanylphenyl)sulfanylmethoxy]oxolan-2-yl]-1H-purin-6-one?
The InChIKey is STGCQLQVIICJLB-MISXGVKJSA-N. The full InChI is InChI=1S/C18H21N5O4S2/c1-28-12-4-2-3-5-13(12)29-9-26-10-6-14(27-11(10)7-24)23-8-20-15-16(23)21-18(19)22-17(15)25/h2-5,8,10-11,14,24H,6-7,9H2,1H3,(H3,19,21,22,25)/t10-,11+,14+/m0/s1.
What are the key properties of 2-amino-9-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(2-methylsulfanylphenyl)sulfanylmethoxy]oxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(2-methylsulfanylphenyl)sulfanylmethoxy]oxolan-2-yl]-1H-purin-6-one has a molecular weight of 435.53 g/mol, XLogP of 1.84, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(2-methylsulfanylphenyl)sulfanylmethoxy]oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135446944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).