(1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzoxazol-2-yl)-6-chloropyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

C17H18ClN5O4 — CID 46175399

IUPAC(1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzoxazol-2-yl)-6-chloropyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESNc1nc(Cl)c(-c2nc3ccccc3o2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C17H18ClN5O4/c18-14-11(16-21-8-3-1-2-4-10(8)27-16)15(23-17(19)22-14)20-9-5-7(6-24)12(25)13(9)26/h1-4,7,9,12-13,24-26H,5-6H2,(H3,19,20,22,23)/t7-,9-,12-,13+/m1/s1
InChIKeyPHTFWVYBMMYCFZ-HLXLPKMUSA-N
MW391.82 g/mol
LogP1.03
Rot. Bonds4

About (1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzoxazol-2-yl)-6-chloropyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzoxazol-2-yl)-6-chloropyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 46175399) has the molecular formula C17H18ClN5O4 and a molecular weight of 391.82 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzoxazol-2-yl)-6-chloropyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzoxazol-2-yl)-6-chloropyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID46175399
Molecular FormulaC17H18ClN5O4
Molecular Weight391.82 g/mol
Exact Mass391.10
IUPAC Name(1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzoxazol-2-yl)-6-chloropyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESNc1nc(Cl)c(-c2nc3ccccc3o2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C17H18ClN5O4/c18-14-11(16-21-8-3-1-2-4-10(8)27-16)15(23-17(19)22-14)20-9-5-7(6-24)12(25)13(9)26/h1-4,7,9,12-13,24-26H,5-6H2,(H3,19,20,22,23)/t7-,9-,12-,13+/m1/s1
InChIKeyPHTFWVYBMMYCFZ-HLXLPKMUSA-N
XLogP1.03
TPSA150.55 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.82
LogP ≤ 51.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzoxazol-2-yl)-6-chloropyrimidin-4-yl]amino]-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-[[2-amino-5-(1,3-benzoxazol-2-yl)-6-chloropyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzoxazol-2-yl)-6-chloropyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 46175399) is (1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzoxazol-2-yl)-6-chloropyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzoxazol-2-yl)-6-chloropyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzoxazol-2-yl)-6-chloropyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Nc1nc(Cl)c(-c2nc3ccccc3o2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1.
What is the InChIKey of (1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzoxazol-2-yl)-6-chloropyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is PHTFWVYBMMYCFZ-HLXLPKMUSA-N. The full InChI is InChI=1S/C17H18ClN5O4/c18-14-11(16-21-8-3-1-2-4-10(8)27-16)15(23-17(19)22-14)20-9-5-7(6-24)12(25)13(9)26/h1-4,7,9,12-13,24-26H,5-6H2,(H3,19,20,22,23)/t7-,9-,12-,13+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzoxazol-2-yl)-6-chloropyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzoxazol-2-yl)-6-chloropyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 391.82 g/mol, XLogP of 1.03, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzoxazol-2-yl)-6-chloropyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 46175399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).