[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol;hydrate;dihydrobromide

C14H22Br2N6O2 — CID 67082550

IUPAC[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol;hydrate;dihydrobromide
SMILESBr.Br.Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1.O
InChIInChI=1S/C14H18N6O.2BrH.H2O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21;;;/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19);2*1H;1H2/t8-,10+;;;/m1.../s1
InChIKeyLJRXZPYEXRYAJS-UYTFZFADSA-N
MW466.18 g/mol
LogP1.42
Rot. Bonds4

About [(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol;hydrate;dihydrobromide

[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol;hydrate;dihydrobromide (PubChem CID 67082550) has the molecular formula C14H22Br2N6O2 and a molecular weight of 466.18 g/mol. Its IUPAC name is [(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol;hydrate;dihydrobromide.

Molecular Properties

Compound Name[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol;hydrate;dihydrobromide
PubChem CID67082550
Molecular FormulaC14H22Br2N6O2
Molecular Weight466.18 g/mol
Exact Mass464.02
IUPAC Name[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol;hydrate;dihydrobromide
SMILESBr.Br.Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1.O
InChIInChI=1S/C14H18N6O.2BrH.H2O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21;;;/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19);2*1H;1H2/t8-,10+;;;/m1.../s1
InChIKeyLJRXZPYEXRYAJS-UYTFZFADSA-N
XLogP1.42
TPSA133.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.18
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1R,4S)-4-[2-amino-6-(cyclooctylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol
CID 18646157
[(1R,4R)-4-[2-amino-6-[(2,2,3,3-tetradeuteriocyclopropyl)amino]purin-9-yl]cyclopent-2-en-1-yl]methanol;hydrochloride
CID 71312693
[(1S,4R)-4-[[2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]cyclopent-2-en-1-yl]methanol
CID 171382578
[(1R,4S)-4-(2,6-diaminopurin-9-yl)cyclopent-2-en-1-yl]methanol
CID 10243640
2-[(1R,4S)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]ethanesulfonic acid
CID 124647264
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
2-[[2-amino-9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]propane-1,3-diol
CID 19822751
2-[[2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]ethane-1,1-diol
CID 156545360
[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 509526
[(1S)-4-(2-amino-6-cyclobutylpurin-9-yl)cyclopent-2-en-1-yl]methanol
CID 137385142
[(1R,4S)-4-[2-amino-6-(dimethylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol
CID 18646989

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol;hydrate;dihydrobromide?
The IUPAC name of [(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol;hydrate;dihydrobromide (CID 67082550) is [(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol;hydrate;dihydrobromide.
What is the SMILES notation for [(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol;hydrate;dihydrobromide?
The canonical SMILES for [(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol;hydrate;dihydrobromide is Br.Br.Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1.O.
What is the InChIKey of [(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol;hydrate;dihydrobromide?
The InChIKey is LJRXZPYEXRYAJS-UYTFZFADSA-N. The full InChI is InChI=1S/C14H18N6O.2BrH.H2O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21;;;/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19);2*1H;1H2/t8-,10+;;;/m1.../s1.
What are the key properties of [(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol;hydrate;dihydrobromide?
[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol;hydrate;dihydrobromide has a molecular weight of 466.18 g/mol, XLogP of 1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol;hydrate;dihydrobromide is sourced from PubChem (CID 67082550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).