(1R,5R)-3-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)-5-methylcyclopent-2-ene-1,2-diol

C12H14ClN5O3 — CID 175622838

IUPAC(1R,5R)-3-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)-5-methylcyclopent-2-ene-1,2-diol
SMILESC[C@]1(CO)CC(n2cnc3c(N)nc(Cl)nc32)=C(O)[C@@H]1O
InChIInChI=1S/C12H14ClN5O3/c1-12(3-19)2-5(7(20)8(12)21)18-4-15-6-9(14)16-11(13)17-10(6)18/h4,8,19-21H,2-3H2,1H3,(H2,14,16,17)/t8-,12+/m0/s1
InChIKeyRYWNOVNHFXNCHQ-QPUJVOFHSA-N
MW311.73 g/mol
LogP0.55
Rot. Bonds2

About (1R,5R)-3-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)-5-methylcyclopent-2-ene-1,2-diol

(1R,5R)-3-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)-5-methylcyclopent-2-ene-1,2-diol (PubChem CID 175622838) has the molecular formula C12H14ClN5O3 and a molecular weight of 311.73 g/mol. Its IUPAC name is (1R,5R)-3-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)-5-methylcyclopent-2-ene-1,2-diol.

Molecular Properties

Compound Name(1R,5R)-3-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)-5-methylcyclopent-2-ene-1,2-diol
PubChem CID175622838
Molecular FormulaC12H14ClN5O3
Molecular Weight311.73 g/mol
Exact Mass311.08
IUPAC Name(1R,5R)-3-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)-5-methylcyclopent-2-ene-1,2-diol
SMILESC[C@]1(CO)CC(n2cnc3c(N)nc(Cl)nc32)=C(O)[C@@H]1O
InChIInChI=1S/C12H14ClN5O3/c1-12(3-19)2-5(7(20)8(12)21)18-4-15-6-9(14)16-11(13)17-10(6)18/h4,8,19-21H,2-3H2,1H3,(H2,14,16,17)/t8-,12+/m0/s1
InChIKeyRYWNOVNHFXNCHQ-QPUJVOFHSA-N
XLogP0.55
TPSA130.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(1S,2R,3R)-5-[(6-amino-2-chloropurin-9-yl)methyl]-3-(hydroxymethyl)-3-methylcyclopentane-1,2-diol
CID 163555431
4-(6-amino-2-methylsulfanylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hex-3-ene-2,3-diol
CID 175623500
(2R,3R,4R,5S)-2-(6-amino-2-chloropurin-9-yl)-4,5-bis(hydroxymethyl)-4-methyloxolan-3-ol
CID 140564650
(2R,3S,5S)-5-(6-amino-2-chloropurin-9-yl)-5-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 139688042
(1R,2S,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
CID 170440050
1-(6-amino-2-chloropurin-9-yl)-2-[(1R,2S)-1-(hydroxymethyl)-2-methylcyclopropyl]ethane-1,2-diol
CID 174156693
[(2S,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
CID 134348928
(1S,2R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
CID 512679
(1S,2S,4R)-4-(6-amino-2-chloropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)cyclopentan-1-ol
CID 138678526
9-(aminomethyl)-2-chloropurin-6-amine
CID 156571755
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778
[(1S,2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
CID 58414275

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-3-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)-5-methylcyclopent-2-ene-1,2-diol?
The IUPAC name of (1R,5R)-3-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)-5-methylcyclopent-2-ene-1,2-diol (CID 175622838) is (1R,5R)-3-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)-5-methylcyclopent-2-ene-1,2-diol.
What is the SMILES notation for (1R,5R)-3-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)-5-methylcyclopent-2-ene-1,2-diol?
The canonical SMILES for (1R,5R)-3-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)-5-methylcyclopent-2-ene-1,2-diol is C[C@]1(CO)CC(n2cnc3c(N)nc(Cl)nc32)=C(O)[C@@H]1O.
What is the InChIKey of (1R,5R)-3-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)-5-methylcyclopent-2-ene-1,2-diol?
The InChIKey is RYWNOVNHFXNCHQ-QPUJVOFHSA-N. The full InChI is InChI=1S/C12H14ClN5O3/c1-12(3-19)2-5(7(20)8(12)21)18-4-15-6-9(14)16-11(13)17-10(6)18/h4,8,19-21H,2-3H2,1H3,(H2,14,16,17)/t8-,12+/m0/s1.
What are the key properties of (1R,5R)-3-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)-5-methylcyclopent-2-ene-1,2-diol?
(1R,5R)-3-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)-5-methylcyclopent-2-ene-1,2-diol has a molecular weight of 311.73 g/mol, XLogP of 0.55, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-3-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)-5-methylcyclopent-2-ene-1,2-diol is sourced from PubChem (CID 175622838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).