[6-[(E)-1-(dimethylamino)ethylideneamino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl] N,N-diphenylcarbamate

C27H29N7O5 — CID 177423574

IUPAC[6-[(E)-1-(dimethylamino)ethylideneamino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl] N,N-diphenylcarbamate
SMILESC/C(=N\c1nc(OC(=O)N(c2ccccc2)c2ccccc2)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1)N(C)C
InChIInChI=1S/C27H29N7O5/c1-17(32(2)3)29-24-23-25(33(16-28-23)22-14-20(36)21(15-35)38-22)31-26(30-24)39-27(37)34(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,16,20-22,35-36H,14-15H2,1-3H3/b29-17+/t20-,21+,22+/m0/s1
InChIKeyRDXLYGQHKGRAGJ-MOKMLSMASA-N
MW531.57 g/mol
LogP3.42
Rot. Bonds6

About [6-[(E)-1-(dimethylamino)ethylideneamino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl] N,N-diphenylcarbamate

[6-[(E)-1-(dimethylamino)ethylideneamino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl] N,N-diphenylcarbamate (PubChem CID 177423574) has the molecular formula C27H29N7O5 and a molecular weight of 531.57 g/mol. Its IUPAC name is [6-[(E)-1-(dimethylamino)ethylideneamino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl] N,N-diphenylcarbamate.

Molecular Properties

Compound Name[6-[(E)-1-(dimethylamino)ethylideneamino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl] N,N-diphenylcarbamate
PubChem CID177423574
Molecular FormulaC27H29N7O5
Molecular Weight531.57 g/mol
Exact Mass531.22
IUPAC Name[6-[(E)-1-(dimethylamino)ethylideneamino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl] N,N-diphenylcarbamate
SMILESC/C(=N\c1nc(OC(=O)N(c2ccccc2)c2ccccc2)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1)N(C)C
InChIInChI=1S/C27H29N7O5/c1-17(32(2)3)29-24-23-25(33(16-28-23)22-14-20(36)21(15-35)38-22)31-26(30-24)39-27(37)34(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,16,20-22,35-36H,14-15H2,1-3H3/b29-17+/t20-,21+,22+/m0/s1
InChIKeyRDXLYGQHKGRAGJ-MOKMLSMASA-N
XLogP3.42
TPSA138.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.57
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,5S)-5-[6-chloro-2-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 87921719
phenyl N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate
CID 90685689
[3-ethenyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-4-pyridinyl] N,N-diphenylcarbamate
CID 10003784
1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-phenylurea
CID 78064206
[(2R,3R,4R,5R)-5-[6-acetamido-2-(diphenylcarbamoyloxy)purin-9-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 134929688
2-(dimethylamino)-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 155898483
[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
CID 4979330
(2S,3R)-5-(2-amino-6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154723265
(2R,5R)-5-(6-benzylsulfanyl-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 176792273
N-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]pyridine-2-carboxamide
CID 78064189
(6S,8R)-8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one
CID 136778020
[6-[4-(dimethylamino)pyridin-1-ium-1-yl]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]azanide
CID 10044722

Frequently Asked Questions

What is the IUPAC name of [6-[(E)-1-(dimethylamino)ethylideneamino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl] N,N-diphenylcarbamate?
The IUPAC name of [6-[(E)-1-(dimethylamino)ethylideneamino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl] N,N-diphenylcarbamate (CID 177423574) is [6-[(E)-1-(dimethylamino)ethylideneamino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl] N,N-diphenylcarbamate.
What is the SMILES notation for [6-[(E)-1-(dimethylamino)ethylideneamino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl] N,N-diphenylcarbamate?
The canonical SMILES for [6-[(E)-1-(dimethylamino)ethylideneamino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl] N,N-diphenylcarbamate is C/C(=N\c1nc(OC(=O)N(c2ccccc2)c2ccccc2)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1)N(C)C.
What is the InChIKey of [6-[(E)-1-(dimethylamino)ethylideneamino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl] N,N-diphenylcarbamate?
The InChIKey is RDXLYGQHKGRAGJ-MOKMLSMASA-N. The full InChI is InChI=1S/C27H29N7O5/c1-17(32(2)3)29-24-23-25(33(16-28-23)22-14-20(36)21(15-35)38-22)31-26(30-24)39-27(37)34(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,16,20-22,35-36H,14-15H2,1-3H3/b29-17+/t20-,21+,22+/m0/s1.
What are the key properties of [6-[(E)-1-(dimethylamino)ethylideneamino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl] N,N-diphenylcarbamate?
[6-[(E)-1-(dimethylamino)ethylideneamino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl] N,N-diphenylcarbamate has a molecular weight of 531.57 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(E)-1-(dimethylamino)ethylideneamino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl] N,N-diphenylcarbamate is sourced from PubChem (CID 177423574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).