(2S,4S,5R)-3-hydroxy-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolane-2-carboxylic acid

C15H19N5O7 — CID 166026691

IUPAC(2S,4S,5R)-3-hydroxy-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolane-2-carboxylic acid
SMILESCO[C@H]1C(O)[C@@H](C(=O)O)O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21
InChIInChI=1S/C15H19N5O7/c1-5(2)11(22)18-15-17-10-6(12(23)19-15)16-4-20(10)13-8(26-3)7(21)9(27-13)14(24)25/h4-5,7-9,13,21H,1-3H3,(H,24,25)(H2,17,18,19,22,23)/t7?,8-,9-,13+/m0/s1
InChIKeyXVIUNHQWECGEKP-RKSWXSAXSA-N
MW381.35 g/mol
LogP-0.93
Rot. Bonds5

About (2S,4S,5R)-3-hydroxy-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolane-2-carboxylic acid

(2S,4S,5R)-3-hydroxy-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolane-2-carboxylic acid (PubChem CID 166026691) has the molecular formula C15H19N5O7 and a molecular weight of 381.35 g/mol. Its IUPAC name is (2S,4S,5R)-3-hydroxy-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-3-hydroxy-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolane-2-carboxylic acid
PubChem CID166026691
Molecular FormulaC15H19N5O7
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name(2S,4S,5R)-3-hydroxy-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolane-2-carboxylic acid
SMILESCO[C@H]1C(O)[C@@H](C(=O)O)O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21
InChIInChI=1S/C15H19N5O7/c1-5(2)11(22)18-15-17-10-6(12(23)19-15)16-4-20(10)13-8(26-3)7(21)9(27-13)14(24)25/h4-5,7-9,13,21H,1-3H3,(H,24,25)(H2,17,18,19,22,23)/t7?,8-,9-,13+/m0/s1
InChIKeyXVIUNHQWECGEKP-RKSWXSAXSA-N
XLogP-0.93
TPSA168.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-3-hydroxy-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolane-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-3-hydroxy-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolane-2-carboxylic acid (CID 166026691) is (2S,4S,5R)-3-hydroxy-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolane-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-3-hydroxy-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolane-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-3-hydroxy-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolane-2-carboxylic acid is CO[C@H]1C(O)[C@@H](C(=O)O)O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21.
What is the InChIKey of (2S,4S,5R)-3-hydroxy-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolane-2-carboxylic acid?
The InChIKey is XVIUNHQWECGEKP-RKSWXSAXSA-N. The full InChI is InChI=1S/C15H19N5O7/c1-5(2)11(22)18-15-17-10-6(12(23)19-15)16-4-20(10)13-8(26-3)7(21)9(27-13)14(24)25/h4-5,7-9,13,21H,1-3H3,(H,24,25)(H2,17,18,19,22,23)/t7?,8-,9-,13+/m0/s1.
What are the key properties of (2S,4S,5R)-3-hydroxy-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolane-2-carboxylic acid?
(2S,4S,5R)-3-hydroxy-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolane-2-carboxylic acid has a molecular weight of 381.35 g/mol, XLogP of -0.93, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-3-hydroxy-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolane-2-carboxylic acid is sourced from PubChem (CID 166026691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).