1-(6-amino-2-chloropurin-9-yl)-2-[(1R,2S)-1-(hydroxymethyl)-2-methylcyclopropyl]ethane-1,2-diol

C12H16ClN5O3 — CID 174156693

IUPAC1-(6-amino-2-chloropurin-9-yl)-2-[(1R,2S)-1-(hydroxymethyl)-2-methylcyclopropyl]ethane-1,2-diol
SMILESC[C@H]1C[C@@]1(CO)C(O)C(O)n1cnc2c(N)nc(Cl)nc21
InChIInChI=1S/C12H16ClN5O3/c1-5-2-12(5,3-19)7(20)10(21)18-4-15-6-8(14)16-11(13)17-9(6)18/h4-5,7,10,19-21H,2-3H2,1H3,(H2,14,16,17)/t5-,7?,10?,12-/m0/s1
InChIKeyLCLTTWZIZMMQAQ-ZXDFHVEFSA-N
MW313.75 g/mol
LogP-0.07
Rot. Bonds4

About 1-(6-amino-2-chloropurin-9-yl)-2-[(1R,2S)-1-(hydroxymethyl)-2-methylcyclopropyl]ethane-1,2-diol

1-(6-amino-2-chloropurin-9-yl)-2-[(1R,2S)-1-(hydroxymethyl)-2-methylcyclopropyl]ethane-1,2-diol (PubChem CID 174156693) has the molecular formula C12H16ClN5O3 and a molecular weight of 313.75 g/mol. Its IUPAC name is 1-(6-amino-2-chloropurin-9-yl)-2-[(1R,2S)-1-(hydroxymethyl)-2-methylcyclopropyl]ethane-1,2-diol.

Molecular Properties

Compound Name1-(6-amino-2-chloropurin-9-yl)-2-[(1R,2S)-1-(hydroxymethyl)-2-methylcyclopropyl]ethane-1,2-diol
PubChem CID174156693
Molecular FormulaC12H16ClN5O3
Molecular Weight313.75 g/mol
Exact Mass313.09
IUPAC Name1-(6-amino-2-chloropurin-9-yl)-2-[(1R,2S)-1-(hydroxymethyl)-2-methylcyclopropyl]ethane-1,2-diol
SMILESC[C@H]1C[C@@]1(CO)C(O)C(O)n1cnc2c(N)nc(Cl)nc21
InChIInChI=1S/C12H16ClN5O3/c1-5-2-12(5,3-19)7(20)10(21)18-4-15-6-8(14)16-11(13)17-9(6)18/h4-5,7,10,19-21H,2-3H2,1H3,(H2,14,16,17)/t5-,7?,10?,12-/m0/s1
InChIKeyLCLTTWZIZMMQAQ-ZXDFHVEFSA-N
XLogP-0.07
TPSA130.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.75
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-(6-amino-2-chloropurin-9-yl)-2-[(1R,2S)-1-(hydroxymethyl)-2-methylcyclopropyl]ethane-1,2-diol with MolForge

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Related Compounds

2-chloro-9-pentan-3-ylpurin-6-amine
CID 170238061
[1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-ethylcarbamic acid
CID 175058878
(1S,2R,3R)-5-[(6-amino-2-chloropurin-9-yl)methyl]-3-(hydroxymethyl)-3-methylcyclopentane-1,2-diol
CID 163555431
[1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-benzylcarbamic acid
CID 175058256
(1R,2S,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
CID 170440050
(1R,5R)-3-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)-5-methylcyclopent-2-ene-1,2-diol
CID 175622838
(2R,3S,5S)-5-(6-amino-2-chloropurin-9-yl)-5-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 139688042
(1S,2S,4R)-4-(6-amino-2-chloropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)cyclopentan-1-ol
CID 138678526
(2R,3R,4R,5S)-2-(6-amino-2-chloropurin-9-yl)-4,5-bis(hydroxymethyl)-4-methyloxolan-3-ol
CID 140564650
2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]propanedioic acid
CID 166843793
9-(aminomethyl)-2-chloropurin-6-amine
CID 156571755
[(2S,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
CID 134348928

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-2-chloropurin-9-yl)-2-[(1R,2S)-1-(hydroxymethyl)-2-methylcyclopropyl]ethane-1,2-diol?
The IUPAC name of 1-(6-amino-2-chloropurin-9-yl)-2-[(1R,2S)-1-(hydroxymethyl)-2-methylcyclopropyl]ethane-1,2-diol (CID 174156693) is 1-(6-amino-2-chloropurin-9-yl)-2-[(1R,2S)-1-(hydroxymethyl)-2-methylcyclopropyl]ethane-1,2-diol.
What is the SMILES notation for 1-(6-amino-2-chloropurin-9-yl)-2-[(1R,2S)-1-(hydroxymethyl)-2-methylcyclopropyl]ethane-1,2-diol?
The canonical SMILES for 1-(6-amino-2-chloropurin-9-yl)-2-[(1R,2S)-1-(hydroxymethyl)-2-methylcyclopropyl]ethane-1,2-diol is C[C@H]1C[C@@]1(CO)C(O)C(O)n1cnc2c(N)nc(Cl)nc21.
What is the InChIKey of 1-(6-amino-2-chloropurin-9-yl)-2-[(1R,2S)-1-(hydroxymethyl)-2-methylcyclopropyl]ethane-1,2-diol?
The InChIKey is LCLTTWZIZMMQAQ-ZXDFHVEFSA-N. The full InChI is InChI=1S/C12H16ClN5O3/c1-5-2-12(5,3-19)7(20)10(21)18-4-15-6-8(14)16-11(13)17-9(6)18/h4-5,7,10,19-21H,2-3H2,1H3,(H2,14,16,17)/t5-,7?,10?,12-/m0/s1.
What are the key properties of 1-(6-amino-2-chloropurin-9-yl)-2-[(1R,2S)-1-(hydroxymethyl)-2-methylcyclopropyl]ethane-1,2-diol?
1-(6-amino-2-chloropurin-9-yl)-2-[(1R,2S)-1-(hydroxymethyl)-2-methylcyclopropyl]ethane-1,2-diol has a molecular weight of 313.75 g/mol, XLogP of -0.07, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-2-chloropurin-9-yl)-2-[(1R,2S)-1-(hydroxymethyl)-2-methylcyclopropyl]ethane-1,2-diol is sourced from PubChem (CID 174156693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).