2-[[2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]cyclopropane-1-carboxylic acid

C15H19N5O6 — CID 175101203

IUPAC2-[[2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]cyclopropane-1-carboxylic acid
SMILESNc1ncc2c(n1)n([C@@H]1O[C@H](CO)C[C@H]1O)c(=O)n2CC1CC1C(=O)O
InChIInChI=1S/C15H19N5O6/c16-14-17-3-9-11(18-14)20(12-10(22)2-7(5-21)26-12)15(25)19(9)4-6-1-8(6)13(23)24/h3,6-8,10,12,21-22H,1-2,4-5H2,(H,23,24)(H2,16,17,18)/t6?,7-,8?,10+,12+/m0/s1
InChIKeyDYULDAAIPDSVRP-MAKKFPBWSA-N
MW365.35 g/mol
LogP-1.46
Rot. Bonds5

About 2-[[2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]cyclopropane-1-carboxylic acid

2-[[2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 175101203) has the molecular formula C15H19N5O6 and a molecular weight of 365.35 g/mol. Its IUPAC name is 2-[[2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]cyclopropane-1-carboxylic acid
PubChem CID175101203
Molecular FormulaC15H19N5O6
Molecular Weight365.35 g/mol
Exact Mass365.13
IUPAC Name2-[[2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]cyclopropane-1-carboxylic acid
SMILESNc1ncc2c(n1)n([C@@H]1O[C@H](CO)C[C@H]1O)c(=O)n2CC1CC1C(=O)O
InChIInChI=1S/C15H19N5O6/c16-14-17-3-9-11(18-14)20(12-10(22)2-7(5-21)26-12)15(25)19(9)4-6-1-8(6)13(23)24/h3,6-8,10,12,21-22H,1-2,4-5H2,(H,23,24)(H2,16,17,18)/t6?,7-,8?,10+,12+/m0/s1
InChIKeyDYULDAAIPDSVRP-MAKKFPBWSA-N
XLogP-1.46
TPSA165.72 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 5-1.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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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-prop-2-enylpurin-8-one
CID 153283050
2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(thiophen-3-ylmethyl)purin-8-one
CID 151777616
4-[[2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]benzaldehyde
CID 151127911
[(2R,3S,4R,5R)-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 175100174
2-[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]acetaldehyde
CID 152660755
[(2R,3S,4R,5R)-4-acetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-2-ethyloxolan-3-yl] acetate
CID 162078138
methyl 2-[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]acetate
CID 151949815
2-[2-amino-9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]-N-hydroxyacetamide
CID 169281162
2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2,2-trifluoroethyl)-1H-purine-6,8-dione
CID 150911370
2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-ynyl-1H-purine-6,8-dione
CID 150910204
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(4-chlorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate
CID 153282954

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 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) is 2-[[2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[[2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[[2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]cyclopropane-1-carboxylic acid is Nc1ncc2c(n1)n([C@@H]1O[C@H](CO)C[C@H]1O)c(=O)n2CC1CC1C(=O)O.
What is the InChIKey of 2-[[2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is DYULDAAIPDSVRP-MAKKFPBWSA-N. The full InChI is InChI=1S/C15H19N5O6/c16-14-17-3-9-11(18-14)20(12-10(22)2-7(5-21)26-12)15(25)19(9)4-6-1-8(6)13(23)24/h3,6-8,10,12,21-22H,1-2,4-5H2,(H,23,24)(H2,16,17,18)/t6?,7-,8?,10+,12+/m0/s1.
What are the key properties of 2-[[2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]cyclopropane-1-carboxylic acid?
2-[[2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 365.35 g/mol, XLogP of -1.46, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 175101203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).