(1R,2S,3R,5R)-3-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol

C12H18N4O4 — CID 503420

IUPAC(1R,2S,3R,5R)-3-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESOC[C@H]1C[C@@H](n2cnc3c2NC=NCC3O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H18N4O4/c17-3-6-1-7(11(20)10(6)19)16-5-15-9-8(18)2-13-4-14-12(9)16/h4-8,10-11,17-20H,1-3H2,(H,13,14)/t6-,7-,8?,10-,11+/m1/s1
InChIKeyCCSTUHGEPDBPEV-FHWRKJSSSA-N
MW282.30 g/mol
LogP-1.35
Rot. Bonds2

About (1R,2S,3R,5R)-3-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 503420) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID503420
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name(1R,2S,3R,5R)-3-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESOC[C@H]1C[C@@H](n2cnc3c2NC=NCC3O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H18N4O4/c17-3-6-1-7(11(20)10(6)19)16-5-15-9-8(18)2-13-4-14-12(9)16/h4-8,10-11,17-20H,1-3H2,(H,13,14)/t6-,7-,8?,10-,11+/m1/s1
InChIKeyCCSTUHGEPDBPEV-FHWRKJSSSA-N
XLogP-1.35
TPSA123.13 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-1.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (1R,2S,3R,5R)-3-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 503420) is (1R,2S,3R,5R)-3-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol is OC[C@H]1C[C@@H](n2cnc3c2NC=NCC3O)[C@H](O)[C@@H]1O.
What is the InChIKey of (1R,2S,3R,5R)-3-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is CCSTUHGEPDBPEV-FHWRKJSSSA-N. The full InChI is InChI=1S/C12H18N4O4/c17-3-6-1-7(11(20)10(6)19)16-5-15-9-8(18)2-13-4-14-12(9)16/h4-8,10-11,17-20H,1-3H2,(H,13,14)/t6-,7-,8?,10-,11+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 282.30 g/mol, XLogP of -1.35, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 503420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).