4-[[2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]benzaldehyde

C18H19N5O5 — CID 151127911

IUPAC4-[[2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]benzaldehyde
SMILESNc1ncc2c(n1)n([C@@H]1O[C@H](CO)C[C@H]1O)c(=O)n2Cc1ccc(C=O)cc1
InChIInChI=1S/C18H19N5O5/c19-17-20-6-13-15(21-17)23(16-14(26)5-12(9-25)28-16)18(27)22(13)7-10-1-3-11(8-24)4-2-10/h1-4,6,8,12,14,16,25-26H,5,7,9H2,(H2,19,20,21)/t12-,14+,16+/m0/s1
InChIKeyMTPBREMXXRHHKI-JGGQBBKZSA-N
MW385.38 g/mol
LogP-0.32
Rot. Bonds5

About 4-[[2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]benzaldehyde

4-[[2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]benzaldehyde (PubChem CID 151127911) has the molecular formula C18H19N5O5 and a molecular weight of 385.38 g/mol. Its IUPAC name is 4-[[2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]benzaldehyde.

Molecular Properties

Compound Name4-[[2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]benzaldehyde
PubChem CID151127911
Molecular FormulaC18H19N5O5
Molecular Weight385.38 g/mol
Exact Mass385.14
IUPAC Name4-[[2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]benzaldehyde
SMILESNc1ncc2c(n1)n([C@@H]1O[C@H](CO)C[C@H]1O)c(=O)n2Cc1ccc(C=O)cc1
InChIInChI=1S/C18H19N5O5/c19-17-20-6-13-15(21-17)23(16-14(26)5-12(9-25)28-16)18(27)22(13)7-10-1-3-11(8-24)4-2-10/h1-4,6,8,12,14,16,25-26H,5,7,9H2,(H2,19,20,21)/t12-,14+,16+/m0/s1
InChIKeyMTPBREMXXRHHKI-JGGQBBKZSA-N
XLogP-0.32
TPSA145.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-amino-7-benzyl-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one
CID 150393970
2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(thiophen-3-ylmethyl)purin-8-one
CID 151777616
2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enylpurin-8-one
CID 153283050
2-[[2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]cyclopropane-1-carboxylic acid
CID 175101203
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(4-formylphenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl] propanoate
CID 175100466
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(4-chlorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate
CID 153282954
4-[[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]benzonitrile
CID 150283072
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3,4-difluorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate
CID 153283049
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(pyridin-3-ylmethyl)purin-9-yl]oxolan-2-yl]methyl acetate
CID 153282915
2-[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]acetaldehyde
CID 152660755
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3-fluorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate
CID 153283012
2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(thiophen-2-ylmethyl)purin-8-one
CID 151381849

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]benzaldehyde?
The IUPAC name of 4-[[2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]benzaldehyde (CID 151127911) is 4-[[2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]benzaldehyde.
What is the SMILES notation for 4-[[2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]benzaldehyde?
The canonical SMILES for 4-[[2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]benzaldehyde is Nc1ncc2c(n1)n([C@@H]1O[C@H](CO)C[C@H]1O)c(=O)n2Cc1ccc(C=O)cc1.
What is the InChIKey of 4-[[2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]benzaldehyde?
The InChIKey is MTPBREMXXRHHKI-JGGQBBKZSA-N. The full InChI is InChI=1S/C18H19N5O5/c19-17-20-6-13-15(21-17)23(16-14(26)5-12(9-25)28-16)18(27)22(13)7-10-1-3-11(8-24)4-2-10/h1-4,6,8,12,14,16,25-26H,5,7,9H2,(H2,19,20,21)/t12-,14+,16+/m0/s1.
What are the key properties of 4-[[2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]benzaldehyde?
4-[[2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]benzaldehyde has a molecular weight of 385.38 g/mol, XLogP of -0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]benzaldehyde is sourced from PubChem (CID 151127911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).