2-[(1R,4S)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]ethanesulfonic acid

C15H20N6O3S — CID 124647264

IUPAC2-[(1R,4S)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]ethanesulfonic acid
SMILESNc1nc(NC2CC2)c2ncn([C@@H]3C=C[C@@H](CCS(=O)(=O)O)C3)c2n1
InChIInChI=1S/C15H20N6O3S/c16-15-19-13(18-10-2-3-10)12-14(20-15)21(8-17-12)11-4-1-9(7-11)5-6-25(22,23)24/h1,4,8-11H,2-3,5-7H2,(H,22,23,24)(H3,16,18,19,20)/t9-,11+/m0/s1
InChIKeyPWDJVZCMMSQJKM-GXSJLCMTSA-N
MW364.43 g/mol
LogP1.38
Rot. Bonds6

About 2-[(1R,4S)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]ethanesulfonic acid

2-[(1R,4S)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]ethanesulfonic acid (PubChem CID 124647264) has the molecular formula C15H20N6O3S and a molecular weight of 364.43 g/mol. Its IUPAC name is 2-[(1R,4S)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(1R,4S)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]ethanesulfonic acid
PubChem CID124647264
Molecular FormulaC15H20N6O3S
Molecular Weight364.43 g/mol
Exact Mass364.13
IUPAC Name2-[(1R,4S)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]ethanesulfonic acid
SMILESNc1nc(NC2CC2)c2ncn([C@@H]3C=C[C@@H](CCS(=O)(=O)O)C3)c2n1
InChIInChI=1S/C15H20N6O3S/c16-15-19-13(18-10-2-3-10)12-14(20-15)21(8-17-12)11-4-1-9(7-11)5-6-25(22,23)24/h1,4,8-11H,2-3,5-7H2,(H,22,23,24)(H3,16,18,19,20)/t9-,11+/m0/s1
InChIKeyPWDJVZCMMSQJKM-GXSJLCMTSA-N
XLogP1.38
TPSA136.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[(1R,4S)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]ethanesulfonic acid with MolForge

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Related Compounds

[(1R,4S)-4-[2-amino-6-(cyclooctylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol
CID 18646157
[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol;hydrate;dihydrobromide
CID 67082550
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
[(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
[(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
[(1R,4S)-4-(2,6-diaminopurin-9-yl)cyclopent-2-en-1-yl]methanol
CID 10243640
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
[4-[2-amino-6-(cyclopropylamino)purin-9-yl]-1-iodocyclopent-2-en-1-yl]methanol
CID 154544478
propan-2-yl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 5496360

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]ethanesulfonic acid?
The IUPAC name of 2-[(1R,4S)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]ethanesulfonic acid (CID 124647264) is 2-[(1R,4S)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[(1R,4S)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]ethanesulfonic acid?
The canonical SMILES for 2-[(1R,4S)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]ethanesulfonic acid is Nc1nc(NC2CC2)c2ncn([C@@H]3C=C[C@@H](CCS(=O)(=O)O)C3)c2n1.
What is the InChIKey of 2-[(1R,4S)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]ethanesulfonic acid?
The InChIKey is PWDJVZCMMSQJKM-GXSJLCMTSA-N. The full InChI is InChI=1S/C15H20N6O3S/c16-15-19-13(18-10-2-3-10)12-14(20-15)21(8-17-12)11-4-1-9(7-11)5-6-25(22,23)24/h1,4,8-11H,2-3,5-7H2,(H,22,23,24)(H3,16,18,19,20)/t9-,11+/m0/s1.
What are the key properties of 2-[(1R,4S)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]ethanesulfonic acid?
2-[(1R,4S)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]ethanesulfonic acid has a molecular weight of 364.43 g/mol, XLogP of 1.38, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4S)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]ethanesulfonic acid is sourced from PubChem (CID 124647264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).