[4-[2-amino-6-(cyclopropylamino)purin-9-yl]-1-iodocyclopent-2-en-1-yl]methanol

C14H17IN6O — CID 154544478

IUPAC[4-[2-amino-6-(cyclopropylamino)purin-9-yl]-1-iodocyclopent-2-en-1-yl]methanol
SMILESNc1nc(NC2CC2)c2ncn(C3C=CC(I)(CO)C3)c2n1
InChIInChI=1S/C14H17IN6O/c15-14(6-22)4-3-9(5-14)21-7-17-10-11(18-8-1-2-8)19-13(16)20-12(10)21/h3-4,7-9,22H,1-2,5-6H2,(H3,16,18,19,20)
InChIKeyRZDATWSUFKFXQU-UHFFFAOYSA-N
MW412.24 g/mol
LogP1.65
Rot. Bonds4

About [4-[2-amino-6-(cyclopropylamino)purin-9-yl]-1-iodocyclopent-2-en-1-yl]methanol

[4-[2-amino-6-(cyclopropylamino)purin-9-yl]-1-iodocyclopent-2-en-1-yl]methanol (PubChem CID 154544478) has the molecular formula C14H17IN6O and a molecular weight of 412.24 g/mol. Its IUPAC name is [4-[2-amino-6-(cyclopropylamino)purin-9-yl]-1-iodocyclopent-2-en-1-yl]methanol.

Molecular Properties

Compound Name[4-[2-amino-6-(cyclopropylamino)purin-9-yl]-1-iodocyclopent-2-en-1-yl]methanol
PubChem CID154544478
Molecular FormulaC14H17IN6O
Molecular Weight412.24 g/mol
Exact Mass412.05
IUPAC Name[4-[2-amino-6-(cyclopropylamino)purin-9-yl]-1-iodocyclopent-2-en-1-yl]methanol
SMILESNc1nc(NC2CC2)c2ncn(C3C=CC(I)(CO)C3)c2n1
InChIInChI=1S/C14H17IN6O/c15-14(6-22)4-3-9(5-14)21-7-17-10-11(18-8-1-2-8)19-13(16)20-12(10)21/h3-4,7-9,22H,1-2,5-6H2,(H3,16,18,19,20)
InChIKeyRZDATWSUFKFXQU-UHFFFAOYSA-N
XLogP1.65
TPSA101.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.24
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol;hydrate;dihydrobromide
CID 67082550
[(3S)-3-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopentyl]methanol
CID 156801983
[(1R,4S)-4-[2-amino-6-(cyclooctylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol
CID 18646157
(4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]-2-(hydroxymethyl)cyclopentan-1-ol
CID 54532575
(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol
CID 134165909
2-[(1R,4S)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]ethanesulfonic acid
CID 124647264
(1S,2R,3R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3-(hydroxymethyl)-1-methylcyclopentane-1,2-diol
CID 102392372
bis[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl] dodecanedioate
CID 90667035
bis[[(1R,4S)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl] nonanedioate
CID 102224483
[(1R,4R)-4-[2-amino-6-[(2,2,3,3-tetradeuteriocyclopropyl)amino]purin-9-yl]cyclopent-2-en-1-yl]methanol;hydrochloride
CID 71312693
[(2R,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]-6-oxabicyclo[3.1.0]hexan-2-yl]methanol
CID 170455114
[(2S,5R)-5-[2-amino-6-(cyclohexylamino)purin-9-yl]oxolan-2-yl]methanol
CID 56967848

Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-6-(cyclopropylamino)purin-9-yl]-1-iodocyclopent-2-en-1-yl]methanol?
The IUPAC name of [4-[2-amino-6-(cyclopropylamino)purin-9-yl]-1-iodocyclopent-2-en-1-yl]methanol (CID 154544478) is [4-[2-amino-6-(cyclopropylamino)purin-9-yl]-1-iodocyclopent-2-en-1-yl]methanol.
What is the SMILES notation for [4-[2-amino-6-(cyclopropylamino)purin-9-yl]-1-iodocyclopent-2-en-1-yl]methanol?
The canonical SMILES for [4-[2-amino-6-(cyclopropylamino)purin-9-yl]-1-iodocyclopent-2-en-1-yl]methanol is Nc1nc(NC2CC2)c2ncn(C3C=CC(I)(CO)C3)c2n1.
What is the InChIKey of [4-[2-amino-6-(cyclopropylamino)purin-9-yl]-1-iodocyclopent-2-en-1-yl]methanol?
The InChIKey is RZDATWSUFKFXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN6O/c15-14(6-22)4-3-9(5-14)21-7-17-10-11(18-8-1-2-8)19-13(16)20-12(10)21/h3-4,7-9,22H,1-2,5-6H2,(H3,16,18,19,20).
What are the key properties of [4-[2-amino-6-(cyclopropylamino)purin-9-yl]-1-iodocyclopent-2-en-1-yl]methanol?
[4-[2-amino-6-(cyclopropylamino)purin-9-yl]-1-iodocyclopent-2-en-1-yl]methanol has a molecular weight of 412.24 g/mol, XLogP of 1.65, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-6-(cyclopropylamino)purin-9-yl]-1-iodocyclopent-2-en-1-yl]methanol is sourced from PubChem (CID 154544478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).