2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enylpurin-8-one

C13H17N5O4 — CID 153283050

IUPAC2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enylpurin-8-one
SMILESC=CCn1c(=O)n([C@@H]2O[C@H](CO)C[C@H]2O)c2nc(N)ncc21
InChIInChI=1S/C13H17N5O4/c1-2-3-17-8-5-15-12(14)16-10(8)18(13(17)21)11-9(20)4-7(6-19)22-11/h2,5,7,9,11,19-20H,1,3-4,6H2,(H2,14,15,16)/t7-,9+,11+/m0/s1
InChIKeyNLVUKABZDXDRJW-JVUFJMBOSA-N
MW307.31 g/mol
LogP-1.00
Rot. Bonds4

About 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enylpurin-8-one

2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enylpurin-8-one (PubChem CID 153283050) has the molecular formula C13H17N5O4 and a molecular weight of 307.31 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enylpurin-8-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enylpurin-8-one
PubChem CID153283050
Molecular FormulaC13H17N5O4
Molecular Weight307.31 g/mol
Exact Mass307.13
IUPAC Name2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enylpurin-8-one
SMILESC=CCn1c(=O)n([C@@H]2O[C@H](CO)C[C@H]2O)c2nc(N)ncc21
InChIInChI=1S/C13H17N5O4/c1-2-3-17-8-5-15-12(14)16-10(8)18(13(17)21)11-9(20)4-7(6-19)22-11/h2,5,7,9,11,19-20H,1,3-4,6H2,(H2,14,15,16)/t7-,9+,11+/m0/s1
InChIKeyNLVUKABZDXDRJW-JVUFJMBOSA-N
XLogP-1.00
TPSA128.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 5-1.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enylpurin-8-one?
The IUPAC name of 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enylpurin-8-one (CID 153283050) is 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enylpurin-8-one.
What is the SMILES notation for 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enylpurin-8-one?
The canonical SMILES for 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enylpurin-8-one is C=CCn1c(=O)n([C@@H]2O[C@H](CO)C[C@H]2O)c2nc(N)ncc21.
What is the InChIKey of 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enylpurin-8-one?
The InChIKey is NLVUKABZDXDRJW-JVUFJMBOSA-N. The full InChI is InChI=1S/C13H17N5O4/c1-2-3-17-8-5-15-12(14)16-10(8)18(13(17)21)11-9(20)4-7(6-19)22-11/h2,5,7,9,11,19-20H,1,3-4,6H2,(H2,14,15,16)/t7-,9+,11+/m0/s1.
What are the key properties of 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enylpurin-8-one?
2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enylpurin-8-one has a molecular weight of 307.31 g/mol, XLogP of -1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enylpurin-8-one is sourced from PubChem (CID 153283050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).