methyl 6-amino-9-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]purine-2-carboxylate

C12H13N5O3 — CID 143260287

IUPACmethyl 6-amino-9-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]purine-2-carboxylate
SMILESCOC(=O)c1nc(N)c2ncn([C@H]3C=C[C@@H](O)C3)c2n1
InChIInChI=1S/C12H13N5O3/c1-20-12(19)10-15-9(13)8-11(16-10)17(5-14-8)6-2-3-7(18)4-6/h2-3,5-7,18H,4H2,1H3,(H2,13,15,16)/t6-,7+/m0/s1
InChIKeyNRSBNGLVDZMHEG-NKWVEPMBSA-N
MW275.27 g/mol
LogP0.06
Rot. Bonds2

About methyl 6-amino-9-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]purine-2-carboxylate

methyl 6-amino-9-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]purine-2-carboxylate (PubChem CID 143260287) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is methyl 6-amino-9-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]purine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-9-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]purine-2-carboxylate
PubChem CID143260287
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Namemethyl 6-amino-9-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]purine-2-carboxylate
SMILESCOC(=O)c1nc(N)c2ncn([C@H]3C=C[C@@H](O)C3)c2n1
InChIInChI=1S/C12H13N5O3/c1-20-12(19)10-15-9(13)8-11(16-10)17(5-14-8)6-2-3-7(18)4-6/h2-3,5-7,18H,4H2,1H3,(H2,13,15,16)/t6-,7+/m0/s1
InChIKeyNRSBNGLVDZMHEG-NKWVEPMBSA-N
XLogP0.06
TPSA116.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 6-amino-9-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]purine-2-carboxylate with MolForge

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Related Compounds

(1S,4R)-4-(2,6-diaminopurin-9-yl)cyclopent-2-en-1-ol
CID 57488425
methyl 2-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetate
CID 20779356
[(1R,4S)-4-(2,6-diaminopurin-9-yl)cyclopent-2-en-1-yl]methanol
CID 10243640
4-(6-chloropurin-9-yl)cyclopent-2-en-1-ol
CID 10999010
[(1R,4S)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methyl methyl carbonate
CID 10914291
4-(6-aminopurin-9-yl)cyclohex-2-en-1-ol
CID 19047346
trans-(1R,2R)-4-(2,6-diaminopurin-9-yl)cyclopentane-1,2-diol
CID 73050804
2-amino-9-[5-hydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
CID 135976849
2-[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]propanoic acid
CID 57055659
2-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetic acid
CID 20779328
6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purine-2-carboxylic acid
CID 22837841
2-[(1R,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]ethyl acetate
CID 101026740

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-9-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]purine-2-carboxylate?
The IUPAC name of methyl 6-amino-9-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]purine-2-carboxylate (CID 143260287) is methyl 6-amino-9-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]purine-2-carboxylate.
What is the SMILES notation for methyl 6-amino-9-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]purine-2-carboxylate?
The canonical SMILES for methyl 6-amino-9-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]purine-2-carboxylate is COC(=O)c1nc(N)c2ncn([C@H]3C=C[C@@H](O)C3)c2n1.
What is the InChIKey of methyl 6-amino-9-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]purine-2-carboxylate?
The InChIKey is NRSBNGLVDZMHEG-NKWVEPMBSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-20-12(19)10-15-9(13)8-11(16-10)17(5-14-8)6-2-3-7(18)4-6/h2-3,5-7,18H,4H2,1H3,(H2,13,15,16)/t6-,7+/m0/s1.
What are the key properties of methyl 6-amino-9-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]purine-2-carboxylate?
methyl 6-amino-9-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]purine-2-carboxylate has a molecular weight of 275.27 g/mol, XLogP of 0.06, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-9-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]purine-2-carboxylate is sourced from PubChem (CID 143260287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).