methyl 2-amino-7-[3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C13H17N5O6 — CID 162937831

IUPACmethyl 2-amino-7-[3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cn(C2OC(CO)C(O)C2N)c2nc(N)[nH]c(=O)c12
InChIInChI=1S/C13H17N5O6/c1-23-12(22)4-2-18(9-6(4)10(21)17-13(15)16-9)11-7(14)8(20)5(3-19)24-11/h2,5,7-8,11,19-20H,3,14H2,1H3,(H3,15,16,17,21)
InChIKeyQWNZVVVRBSCSCW-UHFFFAOYSA-N
MW339.31 g/mol
LogP-2.33
Rot. Bonds3

About methyl 2-amino-7-[3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

methyl 2-amino-7-[3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 162937831) has the molecular formula C13H17N5O6 and a molecular weight of 339.31 g/mol. Its IUPAC name is methyl 2-amino-7-[3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-7-[3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID162937831
Molecular FormulaC13H17N5O6
Molecular Weight339.31 g/mol
Exact Mass339.12
IUPAC Namemethyl 2-amino-7-[3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cn(C2OC(CO)C(O)C2N)c2nc(N)[nH]c(=O)c12
InChIInChI=1S/C13H17N5O6/c1-23-12(22)4-2-18(9-6(4)10(21)17-13(15)16-9)11-7(14)8(20)5(3-19)24-11/h2,5,7-8,11,19-20H,3,14H2,1H3,(H3,15,16,17,21)
InChIKeyQWNZVVVRBSCSCW-UHFFFAOYSA-N
XLogP-2.33
TPSA178.71 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 5-2.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

2-amino-7-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 136928160
2-amino-5-[[[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino]methyl]-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 136723207
2-amino-7-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3R,5R)-5-(2-amino-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid
CID 161225191
2-amino-5-[[[(1S,2R,3S)-2,3-dihydroxycyclopentyl]amino]methyl]-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 166174533
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
N-[3-[2-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide;ethane
CID 142198643
2-amino-9-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one
CID 136733780
(2R,3S,4R,6R,7R)-7-(2-amino-4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxepane-3,4,6-triol;2-amino-5-methyl-7-[(2R,3R,5R,6S,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 157186743
2-amino-5-(aminomethyl)-7-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-(aminomethyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
CID 158643483
2-amino-9-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135616173
2-amino-9-[(3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135625251
2-amino-9-[(2R,3S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136597893

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-7-[3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-amino-7-[3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 162937831) is methyl 2-amino-7-[3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-amino-7-[3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-amino-7-[3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is COC(=O)c1cn(C2OC(CO)C(O)C2N)c2nc(N)[nH]c(=O)c12.
What is the InChIKey of methyl 2-amino-7-[3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is QWNZVVVRBSCSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O6/c1-23-12(22)4-2-18(9-6(4)10(21)17-13(15)16-9)11-7(14)8(20)5(3-19)24-11/h2,5,7-8,11,19-20H,3,14H2,1H3,(H3,15,16,17,21).
What are the key properties of methyl 2-amino-7-[3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
methyl 2-amino-7-[3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 339.31 g/mol, XLogP of -2.33, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-7-[3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 162937831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).