(2R,3R,4S)-1-[(4-aminoquinazolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol

C14H18N4O3 — CID 52949715

IUPAC(2R,3R,4S)-1-[(4-aminoquinazolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESNc1ncnc2c(CN3C[C@H](O)[C@H](O)[C@H]3CO)cccc12
InChIInChI=1S/C14H18N4O3/c15-14-9-3-1-2-8(12(9)16-7-17-14)4-18-5-11(20)13(21)10(18)6-19/h1-3,7,10-11,13,19-21H,4-6H2,(H2,15,16,17)/t10-,11+,13-/m1/s1
InChIKeyKOXCJSQQKIQAQP-NTZNESFSSA-N
MW290.32 g/mol
LogP-0.89
Rot. Bonds3

About (2R,3R,4S)-1-[(4-aminoquinazolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol

(2R,3R,4S)-1-[(4-aminoquinazolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol (PubChem CID 52949715) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is (2R,3R,4S)-1-[(4-aminoquinazolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S)-1-[(4-aminoquinazolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
PubChem CID52949715
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name(2R,3R,4S)-1-[(4-aminoquinazolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESNc1ncnc2c(CN3C[C@H](O)[C@H](O)[C@H]3CO)cccc12
InChIInChI=1S/C14H18N4O3/c15-14-9-3-1-2-8(12(9)16-7-17-14)4-18-5-11(20)13(21)10(18)6-19/h1-3,7,10-11,13,19-21H,4-6H2,(H2,15,16,17)/t10-,11+,13-/m1/s1
InChIKeyKOXCJSQQKIQAQP-NTZNESFSSA-N
XLogP-0.89
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-1-[(4-aminoquinazolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol?
The IUPAC name of (2R,3R,4S)-1-[(4-aminoquinazolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol (CID 52949715) is (2R,3R,4S)-1-[(4-aminoquinazolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2R,3R,4S)-1-[(4-aminoquinazolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2R,3R,4S)-1-[(4-aminoquinazolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol is Nc1ncnc2c(CN3C[C@H](O)[C@H](O)[C@H]3CO)cccc12.
What is the InChIKey of (2R,3R,4S)-1-[(4-aminoquinazolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol?
The InChIKey is KOXCJSQQKIQAQP-NTZNESFSSA-N. The full InChI is InChI=1S/C14H18N4O3/c15-14-9-3-1-2-8(12(9)16-7-17-14)4-18-5-11(20)13(21)10(18)6-19/h1-3,7,10-11,13,19-21H,4-6H2,(H2,15,16,17)/t10-,11+,13-/m1/s1.
What are the key properties of (2R,3R,4S)-1-[(4-aminoquinazolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol?
(2R,3R,4S)-1-[(4-aminoquinazolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol has a molecular weight of 290.32 g/mol, XLogP of -0.89, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-1-[(4-aminoquinazolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 52949715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).