[(2R,3S,4R,5R)-5-(2-amino-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate

C16H25N5O6 — CID 136622900

IUPAC[(2R,3S,4R,5R)-5-(2-amino-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OC[C@H]1O[C@@H](N2CCc3c2nc(N)[nH]c3=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H25N5O6/c1-6(2)9(17)15(25)26-5-8-10(22)11(23)14(27-8)21-4-3-7-12(21)19-16(18)20-13(7)24/h6,8-11,14,22-23H,3-5,17H2,1-2H3,(H3,18,19,20,24)/t8-,9+,10-,11-,14-/m1/s1
InChIKeyJYZIFMQZUQFDOJ-AYDOGRCQSA-N
MW383.41 g/mol
LogP-2.31
Rot. Bonds5

About [(2R,3S,4R,5R)-5-(2-amino-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate

[(2R,3S,4R,5R)-5-(2-amino-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 136622900) has the molecular formula C16H25N5O6 and a molecular weight of 383.41 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(2-amino-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(2-amino-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
PubChem CID136622900
Molecular FormulaC16H25N5O6
Molecular Weight383.41 g/mol
Exact Mass383.18
IUPAC Name[(2R,3S,4R,5R)-5-(2-amino-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OC[C@H]1O[C@@H](N2CCc3c2nc(N)[nH]c3=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H25N5O6/c1-6(2)9(17)15(25)26-5-8-10(22)11(23)14(27-8)21-4-3-7-12(21)19-16(18)20-13(7)24/h6,8-11,14,22-23H,3-5,17H2,1-2H3,(H3,18,19,20,24)/t8-,9+,10-,11-,14-/m1/s1
InChIKeyJYZIFMQZUQFDOJ-AYDOGRCQSA-N
XLogP-2.31
TPSA177.02 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 5-2.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze [(2R,3S,4R,5R)-5-(2-amino-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate with MolForge

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Related Compounds

[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 90813487
[(2R,3S,4R,5R)-5-(5,7-diamino-2-methylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 126630340
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one
CID 135422750
[(2R,3S,4R,5R)-5-[5-amino-7-(methylamino)-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 10238125
[(4R,6R,6aR)-4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-4-oxo-2-propan-2-ylpentanoate;7-[(4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;dihydrochloride
CID 157139589
[(4R,6R,6aR)-4-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-4-oxo-2-propan-2-ylpentanoate;9-[(4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-8-bromo-1H-purin-6-one;2-amino-8-bromo-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;[(2R,3S,4R,5R)-5-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;dihydrochloride
CID 161087936
[(2R,3S,4R,5R)-5-[5-amino-7-(cyclopentylamino)-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 10195657
[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 136752831
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2-methylidene-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl (2S)-2,3-dimethylbutanoate
CID 163956962
[(2R,3S,4R,5R)-5-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 11467618
[(2R,4S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (3R)-2-amino-3-methylpentanoate
CID 164541203
[(2R,4S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate
CID 164803704

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(2-amino-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [(2R,3S,4R,5R)-5-(2-amino-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (CID 136622900) is [(2R,3S,4R,5R)-5-(2-amino-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(2-amino-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(2-amino-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)OC[C@H]1O[C@@H](N2CCc3c2nc(N)[nH]c3=O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(2-amino-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?
The InChIKey is JYZIFMQZUQFDOJ-AYDOGRCQSA-N. The full InChI is InChI=1S/C16H25N5O6/c1-6(2)9(17)15(25)26-5-8-10(22)11(23)14(27-8)21-4-3-7-12(21)19-16(18)20-13(7)24/h6,8-11,14,22-23H,3-5,17H2,1-2H3,(H3,18,19,20,24)/t8-,9+,10-,11-,14-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(2-amino-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?
[(2R,3S,4R,5R)-5-(2-amino-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 383.41 g/mol, XLogP of -2.31, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(2-amino-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 136622900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).