(1S,2R,3R,5R)-3-(hydroxymethyl)-5-(quinazolin-4-ylamino)cyclopentane-1,2-diol

C14H17N3O3 — CID 122172806

IUPAC(1S,2R,3R,5R)-3-(hydroxymethyl)-5-(quinazolin-4-ylamino)cyclopentane-1,2-diol
SMILESOC[C@H]1C[C@@H](Nc2ncnc3ccccc23)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H17N3O3/c18-6-8-5-11(13(20)12(8)19)17-14-9-3-1-2-4-10(9)15-7-16-14/h1-4,7-8,11-13,18-20H,5-6H2,(H,15,16,17)/t8-,11-,12-,13+/m1/s1
InChIKeyCXHFBVLYDOBWST-STRQVWJDSA-N
MW275.31 g/mol
LogP0.14
Rot. Bonds3

About (1S,2R,3R,5R)-3-(hydroxymethyl)-5-(quinazolin-4-ylamino)cyclopentane-1,2-diol

(1S,2R,3R,5R)-3-(hydroxymethyl)-5-(quinazolin-4-ylamino)cyclopentane-1,2-diol (PubChem CID 122172806) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-(quinazolin-4-ylamino)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-(quinazolin-4-ylamino)cyclopentane-1,2-diol
PubChem CID122172806
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-(quinazolin-4-ylamino)cyclopentane-1,2-diol
SMILESOC[C@H]1C[C@@H](Nc2ncnc3ccccc23)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H17N3O3/c18-6-8-5-11(13(20)12(8)19)17-14-9-3-1-2-4-10(9)15-7-16-14/h1-4,7-8,11-13,18-20H,5-6H2,(H,15,16,17)/t8-,11-,12-,13+/m1/s1
InChIKeyCXHFBVLYDOBWST-STRQVWJDSA-N
XLogP0.14
TPSA98.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-(quinazolin-4-ylamino)cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-(quinazolin-4-ylamino)cyclopentane-1,2-diol (CID 122172806) is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-(quinazolin-4-ylamino)cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-(quinazolin-4-ylamino)cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-(quinazolin-4-ylamino)cyclopentane-1,2-diol is OC[C@H]1C[C@@H](Nc2ncnc3ccccc23)[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-(quinazolin-4-ylamino)cyclopentane-1,2-diol?
The InChIKey is CXHFBVLYDOBWST-STRQVWJDSA-N. The full InChI is InChI=1S/C14H17N3O3/c18-6-8-5-11(13(20)12(8)19)17-14-9-3-1-2-4-10(9)15-7-16-14/h1-4,7-8,11-13,18-20H,5-6H2,(H,15,16,17)/t8-,11-,12-,13+/m1/s1.
What are the key properties of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-(quinazolin-4-ylamino)cyclopentane-1,2-diol?
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-(quinazolin-4-ylamino)cyclopentane-1,2-diol has a molecular weight of 275.31 g/mol, XLogP of 0.14, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-(quinazolin-4-ylamino)cyclopentane-1,2-diol is sourced from PubChem (CID 122172806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).