(4-methanethioylphenyl) N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate

C18H17N5O6S — CID 87845700

IUPAC(4-methanethioylphenyl) N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)Oc1ccc(C=S)cc1
InChIInChI=1S/C18H17N5O6S/c24-5-11-13(25)14(26)17(29-11)23-8-21-12-15(19-7-20-16(12)23)22-18(27)28-10-3-1-9(6-30)2-4-10/h1-4,6-8,11,13-14,17,24-26H,5H2,(H,19,20,22,27)/t11-,13-,14-,17-/m1/s1
InChIKeyUWZDQOAYAWIXJJ-LSCFUAHRSA-N
MW431.43 g/mol
LogP0.40
Rot. Bonds5

About (4-methanethioylphenyl) N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate

(4-methanethioylphenyl) N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate (PubChem CID 87845700) has the molecular formula C18H17N5O6S and a molecular weight of 431.43 g/mol. Its IUPAC name is (4-methanethioylphenyl) N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate.

Molecular Properties

Compound Name(4-methanethioylphenyl) N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate
PubChem CID87845700
Molecular FormulaC18H17N5O6S
Molecular Weight431.43 g/mol
Exact Mass431.09
IUPAC Name(4-methanethioylphenyl) N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)Oc1ccc(C=S)cc1
InChIInChI=1S/C18H17N5O6S/c24-5-11-13(25)14(26)17(29-11)23-8-21-12-15(19-7-20-16(12)23)22-18(27)28-10-3-1-9(6-30)2-4-10/h1-4,6-8,11,13-14,17,24-26H,5H2,(H,19,20,22,27)/t11-,13-,14-,17-/m1/s1
InChIKeyUWZDQOAYAWIXJJ-LSCFUAHRSA-N
XLogP0.40
TPSA151.85 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.43
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11079354
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153
(2S,3S,4S,5S)-2-(6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7116197
phenyl N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate
CID 90685689
4-tert-butyl-N-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 70169605
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121398032
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
3-[[9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]propanoate
CID 7896979
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[(4-propoxyphenyl)methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol
CID 166042296
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenoxyanilino)purin-9-yl]oxolane-3,4-diol
CID 101388306
N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 163478876
(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679

Frequently Asked Questions

What is the IUPAC name of (4-methanethioylphenyl) N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate?
The IUPAC name of (4-methanethioylphenyl) N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate (CID 87845700) is (4-methanethioylphenyl) N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate.
What is the SMILES notation for (4-methanethioylphenyl) N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate?
The canonical SMILES for (4-methanethioylphenyl) N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate is O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)Oc1ccc(C=S)cc1.
What is the InChIKey of (4-methanethioylphenyl) N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate?
The InChIKey is UWZDQOAYAWIXJJ-LSCFUAHRSA-N. The full InChI is InChI=1S/C18H17N5O6S/c24-5-11-13(25)14(26)17(29-11)23-8-21-12-15(19-7-20-16(12)23)22-18(27)28-10-3-1-9(6-30)2-4-10/h1-4,6-8,11,13-14,17,24-26H,5H2,(H,19,20,22,27)/t11-,13-,14-,17-/m1/s1.
What are the key properties of (4-methanethioylphenyl) N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate?
(4-methanethioylphenyl) N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate has a molecular weight of 431.43 g/mol, XLogP of 0.40, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methanethioylphenyl) N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate is sourced from PubChem (CID 87845700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).