(2R,5R)-5-(6-amino-1-methyl-6H-purin-9-yl)-2-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-3-ol

C13H21N5O4S — CID 142047186

IUPAC(2R,5R)-5-(6-amino-1-methyl-6H-purin-9-yl)-2-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-3-ol
SMILESCSCOC1C(O)[C@@H](CO)O[C@H]1n1cnc2c1N=CN(C)C2N
InChIInChI=1S/C13H21N5O4S/c1-17-4-16-12-8(11(17)14)15-5-18(12)13-10(21-6-23-2)9(20)7(3-19)22-13/h4-5,7,9-11,13,19-20H,3,6,14H2,1-2H3/t7-,9?,10?,11?,13-/m1/s1
InChIKeyKFNMOARQBPCWFU-GFLISSONSA-N
MW343.41 g/mol
LogP-0.60
Rot. Bonds5

About (2R,5R)-5-(6-amino-1-methyl-6H-purin-9-yl)-2-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-3-ol

(2R,5R)-5-(6-amino-1-methyl-6H-purin-9-yl)-2-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-3-ol (PubChem CID 142047186) has the molecular formula C13H21N5O4S and a molecular weight of 343.41 g/mol. Its IUPAC name is (2R,5R)-5-(6-amino-1-methyl-6H-purin-9-yl)-2-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-3-ol.

Molecular Properties

Compound Name(2R,5R)-5-(6-amino-1-methyl-6H-purin-9-yl)-2-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-3-ol
PubChem CID142047186
Molecular FormulaC13H21N5O4S
Molecular Weight343.41 g/mol
Exact Mass343.13
IUPAC Name(2R,5R)-5-(6-amino-1-methyl-6H-purin-9-yl)-2-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-3-ol
SMILESCSCOC1C(O)[C@@H](CO)O[C@H]1n1cnc2c1N=CN(C)C2N
InChIInChI=1S/C13H21N5O4S/c1-17-4-16-12-8(11(17)14)15-5-18(12)13-10(21-6-23-2)9(20)7(3-19)22-13/h4-5,7,9-11,13,19-20H,3,6,14H2,1-2H3/t7-,9?,10?,11?,13-/m1/s1
InChIKeyKFNMOARQBPCWFU-GFLISSONSA-N
XLogP-0.60
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 5-0.60
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

(2R,3R,4S,5R)-2-(6-amino-1-methyl-6H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 10221419
(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-3-ol
CID 131863288
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(methylsulfanylmethoxy)oxolan-2-yl]pyrimidin-2-one
CID 54164899
(2R,5R)-2-[6-amino-1-[(2-methoxyphenyl)methoxy]-6H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57053917
(2R,5R)-2-[6-amino-1-[(2,6-difluorophenyl)methoxy]-6H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57259069
5-(8-amino-7-ethyl-7,8-dihydro-6H-imidazo[4,5-b]azepin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 123238254
[(2R,5R)-3,4-dihydroxy-5-(6-hydroxy-1-methyl-6H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 57295377
4-amino-1-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,3,5-triazin-2-one
CID 77227669
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-prop-2-ynoxyoxolan-3-ol
CID 22885207
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-(1-methoxyethoxy)oxolan-3-ol
CID 67529570
9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1-methylpurine-6-thione
CID 86751120
methyl 2-[(3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetate
CID 118146023

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-(6-amino-1-methyl-6H-purin-9-yl)-2-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-3-ol?
The IUPAC name of (2R,5R)-5-(6-amino-1-methyl-6H-purin-9-yl)-2-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-3-ol (CID 142047186) is (2R,5R)-5-(6-amino-1-methyl-6H-purin-9-yl)-2-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-3-ol.
What is the SMILES notation for (2R,5R)-5-(6-amino-1-methyl-6H-purin-9-yl)-2-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-3-ol?
The canonical SMILES for (2R,5R)-5-(6-amino-1-methyl-6H-purin-9-yl)-2-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-3-ol is CSCOC1C(O)[C@@H](CO)O[C@H]1n1cnc2c1N=CN(C)C2N.
What is the InChIKey of (2R,5R)-5-(6-amino-1-methyl-6H-purin-9-yl)-2-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-3-ol?
The InChIKey is KFNMOARQBPCWFU-GFLISSONSA-N. The full InChI is InChI=1S/C13H21N5O4S/c1-17-4-16-12-8(11(17)14)15-5-18(12)13-10(21-6-23-2)9(20)7(3-19)22-13/h4-5,7,9-11,13,19-20H,3,6,14H2,1-2H3/t7-,9?,10?,11?,13-/m1/s1.
What are the key properties of (2R,5R)-5-(6-amino-1-methyl-6H-purin-9-yl)-2-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-3-ol?
(2R,5R)-5-(6-amino-1-methyl-6H-purin-9-yl)-2-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-3-ol has a molecular weight of 343.41 g/mol, XLogP of -0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-(6-amino-1-methyl-6H-purin-9-yl)-2-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-3-ol is sourced from PubChem (CID 142047186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).