2-amino-9-[(1S,2Z,3S,4S)-2-(chloromethylidene)-4-hydroxy-3-(hydroxymethyl)-3-isocyanocyclopentyl]-1H-purin-6-one

C13H13ClN6O3 — CID 153430062

IUPAC2-amino-9-[(1S,2Z,3S,4S)-2-(chloromethylidene)-4-hydroxy-3-(hydroxymethyl)-3-isocyanocyclopentyl]-1H-purin-6-one
SMILES[C-]#[N+][C@]1(CO)/C(=C\Cl)[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H]1O
InChIInChI=1S/C13H13ClN6O3/c1-16-13(4-21)6(3-14)7(2-8(13)22)20-5-17-9-10(20)18-12(15)19-11(9)23/h3,5,7-8,21-22H,2,4H2,(H3,15,18,19,23)/b6-3-/t7-,8-,13+/m0/s1
InChIKeyCMIMSRQTGNOVMU-WLYGNKGGSA-N
MW336.74 g/mol
LogP-0.22
Rot. Bonds2

About 2-amino-9-[(1S,2Z,3S,4S)-2-(chloromethylidene)-4-hydroxy-3-(hydroxymethyl)-3-isocyanocyclopentyl]-1H-purin-6-one

2-amino-9-[(1S,2Z,3S,4S)-2-(chloromethylidene)-4-hydroxy-3-(hydroxymethyl)-3-isocyanocyclopentyl]-1H-purin-6-one (PubChem CID 153430062) has the molecular formula C13H13ClN6O3 and a molecular weight of 336.74 g/mol. Its IUPAC name is 2-amino-9-[(1S,2Z,3S,4S)-2-(chloromethylidene)-4-hydroxy-3-(hydroxymethyl)-3-isocyanocyclopentyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(1S,2Z,3S,4S)-2-(chloromethylidene)-4-hydroxy-3-(hydroxymethyl)-3-isocyanocyclopentyl]-1H-purin-6-one
PubChem CID153430062
Molecular FormulaC13H13ClN6O3
Molecular Weight336.74 g/mol
Exact Mass336.07
IUPAC Name2-amino-9-[(1S,2Z,3S,4S)-2-(chloromethylidene)-4-hydroxy-3-(hydroxymethyl)-3-isocyanocyclopentyl]-1H-purin-6-one
SMILES[C-]#[N+][C@]1(CO)/C(=C\Cl)[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H]1O
InChIInChI=1S/C13H13ClN6O3/c1-16-13(4-21)6(3-14)7(2-8(13)22)20-5-17-9-10(20)18-12(15)19-11(9)23/h3,5,7-8,21-22H,2,4H2,(H3,15,18,19,23)/b6-3-/t7-,8-,13+/m0/s1
InChIKeyCMIMSRQTGNOVMU-WLYGNKGGSA-N
XLogP-0.22
TPSA134.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.74
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-amino-9-[(1S,3S,4S)-3-(fluoromethyl)-4-hydroxy-3-(hydroxymethyl)-2-oxocyclopentyl]-1H-purin-6-one
CID 139473656
(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-1-(hydroxymethyl)-2-oxocyclopentane-1-carbonitrile
CID 139473895
2-amino-9-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 135742598
2-amino-9-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-1H-purin-6-one
CID 135456714
2-amino-9-(4-hydroxy-2-methylidenecyclopentyl)-1H-purin-6-one
CID 137031211
2-amino-9-[(1S,3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate
CID 141498659
2-amino-9-[(2R,4S)-5-(chloromethylidene)-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 173342620
2-amino-9-[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate
CID 135616735
acetic acid;2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 135936918
2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate;hydrochloride
CID 136623180
2-amino-9-[(1S,2S,3S,4S)-2-fluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
CID 135845086
2-amino-9-[(1S,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;phosphoric acid
CID 173009169

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1S,2Z,3S,4S)-2-(chloromethylidene)-4-hydroxy-3-(hydroxymethyl)-3-isocyanocyclopentyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(1S,2Z,3S,4S)-2-(chloromethylidene)-4-hydroxy-3-(hydroxymethyl)-3-isocyanocyclopentyl]-1H-purin-6-one (CID 153430062) is 2-amino-9-[(1S,2Z,3S,4S)-2-(chloromethylidene)-4-hydroxy-3-(hydroxymethyl)-3-isocyanocyclopentyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(1S,2Z,3S,4S)-2-(chloromethylidene)-4-hydroxy-3-(hydroxymethyl)-3-isocyanocyclopentyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(1S,2Z,3S,4S)-2-(chloromethylidene)-4-hydroxy-3-(hydroxymethyl)-3-isocyanocyclopentyl]-1H-purin-6-one is [C-]#[N+][C@]1(CO)/C(=C\Cl)[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H]1O.
What is the InChIKey of 2-amino-9-[(1S,2Z,3S,4S)-2-(chloromethylidene)-4-hydroxy-3-(hydroxymethyl)-3-isocyanocyclopentyl]-1H-purin-6-one?
The InChIKey is CMIMSRQTGNOVMU-WLYGNKGGSA-N. The full InChI is InChI=1S/C13H13ClN6O3/c1-16-13(4-21)6(3-14)7(2-8(13)22)20-5-17-9-10(20)18-12(15)19-11(9)23/h3,5,7-8,21-22H,2,4H2,(H3,15,18,19,23)/b6-3-/t7-,8-,13+/m0/s1.
What are the key properties of 2-amino-9-[(1S,2Z,3S,4S)-2-(chloromethylidene)-4-hydroxy-3-(hydroxymethyl)-3-isocyanocyclopentyl]-1H-purin-6-one?
2-amino-9-[(1S,2Z,3S,4S)-2-(chloromethylidene)-4-hydroxy-3-(hydroxymethyl)-3-isocyanocyclopentyl]-1H-purin-6-one has a molecular weight of 336.74 g/mol, XLogP of -0.22, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1S,2Z,3S,4S)-2-(chloromethylidene)-4-hydroxy-3-(hydroxymethyl)-3-isocyanocyclopentyl]-1H-purin-6-one is sourced from PubChem (CID 153430062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).