(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]cyclopentane-1,2-diol

C18H19N5O5S — CID 46888765

IUPAC(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]cyclopentane-1,2-diol
SMILESO=[N+]([O-])c1cccc(CSc2ncnc3c2ncn3[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C18H19N5O5S/c24-6-11-5-13(16(26)15(11)25)22-9-21-14-17(22)19-8-20-18(14)29-7-10-2-1-3-12(4-10)23(27)28/h1-4,8-9,11,13,15-16,24-26H,5-7H2/t11-,13-,15-,16+/m1/s1
InChIKeyKRSIYGVWGKLPRH-CUBALJKWSA-N
MW417.45 g/mol
LogP1.30
Rot. Bonds6

About (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]cyclopentane-1,2-diol

(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]cyclopentane-1,2-diol (PubChem CID 46888765) has the molecular formula C18H19N5O5S and a molecular weight of 417.45 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]cyclopentane-1,2-diol
PubChem CID46888765
Molecular FormulaC18H19N5O5S
Molecular Weight417.45 g/mol
Exact Mass417.11
IUPAC Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]cyclopentane-1,2-diol
SMILESO=[N+]([O-])c1cccc(CSc2ncnc3c2ncn3[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C18H19N5O5S/c24-6-11-5-13(16(26)15(11)25)22-9-21-14-17(22)19-8-20-18(14)29-7-10-2-1-3-12(4-10)23(27)28/h1-4,8-9,11,13,15-16,24-26H,5-7H2/t11-,13-,15-,16+/m1/s1
InChIKeyKRSIYGVWGKLPRH-CUBALJKWSA-N
XLogP1.30
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,3S,5R)-3-(hydroxymethyl)-5-[6-[1-(4-nitrophenyl)piperidin-4-yl]purin-9-yl]cyclopentane-1,2-diol
CID 139844038
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolane-3,4-diol
CID 24867516
3-methyl-7-[(3-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine
CID 43955309
(2R,3R,4S,5R)-2-[6-[(3-bromophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44591190
3-(3-methoxyphenyl)-7-[(3-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine
CID 7163556
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]cyclopentane-1,2-diol
CID 134872340
[(2S,3S,4R,5S)-3,4-dihydroxy-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 40552139
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[2-methoxypropyl(methyl)amino]purin-9-yl]cyclopentane-1,2-diol
CID 166350710
4-[(3-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidine
CID 34244500
(3R,4R,5R)-5-(hydroxymethyl)-1-[(3-nitrophenyl)methyl]piperidine-3,4-diol
CID 51357315
(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[(3-nitrophenyl)methylamino]purin-9-yl]oxolane-2-carboxamide
CID 10049042
(1R,2R,3S,5S)-2-(6-chloropurin-9-yl)-3,5-bis(hydroxymethyl)cyclopentan-1-ol
CID 101423148

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]cyclopentane-1,2-diol (CID 46888765) is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]cyclopentane-1,2-diol is O=[N+]([O-])c1cccc(CSc2ncnc3c2ncn3[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1.
What is the InChIKey of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]cyclopentane-1,2-diol?
The InChIKey is KRSIYGVWGKLPRH-CUBALJKWSA-N. The full InChI is InChI=1S/C18H19N5O5S/c24-6-11-5-13(16(26)15(11)25)22-9-21-14-17(22)19-8-20-18(14)29-7-10-2-1-3-12(4-10)23(27)28/h1-4,8-9,11,13,15-16,24-26H,5-7H2/t11-,13-,15-,16+/m1/s1.
What are the key properties of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]cyclopentane-1,2-diol?
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]cyclopentane-1,2-diol has a molecular weight of 417.45 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]cyclopentane-1,2-diol is sourced from PubChem (CID 46888765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).