(1S,2R,3R)-5-[(6-amino-2-chloropurin-9-yl)methyl]-3-(hydroxymethyl)-3-methylcyclopentane-1,2-diol

C13H18ClN5O3 — CID 163555431

IUPAC(1S,2R,3R)-5-[(6-amino-2-chloropurin-9-yl)methyl]-3-(hydroxymethyl)-3-methylcyclopentane-1,2-diol
SMILESC[C@]1(CO)CC(Cn2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H18ClN5O3/c1-13(4-20)2-6(8(21)9(13)22)3-19-5-16-7-10(15)17-12(14)18-11(7)19/h5-6,8-9,20-22H,2-4H2,1H3,(H2,15,17,18)/t6?,8-,9-,13+/m0/s1
InChIKeyFMPQXVIWHLTYBW-IVXFBMGMSA-N
MW327.77 g/mol
LogP-0.20
Rot. Bonds3

About (1S,2R,3R)-5-[(6-amino-2-chloropurin-9-yl)methyl]-3-(hydroxymethyl)-3-methylcyclopentane-1,2-diol

(1S,2R,3R)-5-[(6-amino-2-chloropurin-9-yl)methyl]-3-(hydroxymethyl)-3-methylcyclopentane-1,2-diol (PubChem CID 163555431) has the molecular formula C13H18ClN5O3 and a molecular weight of 327.77 g/mol. Its IUPAC name is (1S,2R,3R)-5-[(6-amino-2-chloropurin-9-yl)methyl]-3-(hydroxymethyl)-3-methylcyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R)-5-[(6-amino-2-chloropurin-9-yl)methyl]-3-(hydroxymethyl)-3-methylcyclopentane-1,2-diol
PubChem CID163555431
Molecular FormulaC13H18ClN5O3
Molecular Weight327.77 g/mol
Exact Mass327.11
IUPAC Name(1S,2R,3R)-5-[(6-amino-2-chloropurin-9-yl)methyl]-3-(hydroxymethyl)-3-methylcyclopentane-1,2-diol
SMILESC[C@]1(CO)CC(Cn2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H18ClN5O3/c1-13(4-20)2-6(8(21)9(13)22)3-19-5-16-7-10(15)17-12(14)18-11(7)19/h5-6,8-9,20-22H,2-4H2,1H3,(H2,15,17,18)/t6?,8-,9-,13+/m0/s1
InChIKeyFMPQXVIWHLTYBW-IVXFBMGMSA-N
XLogP-0.20
TPSA130.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-5-[(6-amino-2-chloropurin-9-yl)methyl]-3-(hydroxymethyl)-3-methylcyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3R)-5-[(6-amino-2-chloropurin-9-yl)methyl]-3-(hydroxymethyl)-3-methylcyclopentane-1,2-diol (CID 163555431) is (1S,2R,3R)-5-[(6-amino-2-chloropurin-9-yl)methyl]-3-(hydroxymethyl)-3-methylcyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3R)-5-[(6-amino-2-chloropurin-9-yl)methyl]-3-(hydroxymethyl)-3-methylcyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3R)-5-[(6-amino-2-chloropurin-9-yl)methyl]-3-(hydroxymethyl)-3-methylcyclopentane-1,2-diol is C[C@]1(CO)CC(Cn2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R,3R)-5-[(6-amino-2-chloropurin-9-yl)methyl]-3-(hydroxymethyl)-3-methylcyclopentane-1,2-diol?
The InChIKey is FMPQXVIWHLTYBW-IVXFBMGMSA-N. The full InChI is InChI=1S/C13H18ClN5O3/c1-13(4-20)2-6(8(21)9(13)22)3-19-5-16-7-10(15)17-12(14)18-11(7)19/h5-6,8-9,20-22H,2-4H2,1H3,(H2,15,17,18)/t6?,8-,9-,13+/m0/s1.
What are the key properties of (1S,2R,3R)-5-[(6-amino-2-chloropurin-9-yl)methyl]-3-(hydroxymethyl)-3-methylcyclopentane-1,2-diol?
(1S,2R,3R)-5-[(6-amino-2-chloropurin-9-yl)methyl]-3-(hydroxymethyl)-3-methylcyclopentane-1,2-diol has a molecular weight of 327.77 g/mol, XLogP of -0.20, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-5-[(6-amino-2-chloropurin-9-yl)methyl]-3-(hydroxymethyl)-3-methylcyclopentane-1,2-diol is sourced from PubChem (CID 163555431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).