2-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4aH-pyrrolo[3,2-d]pyrimidin-4-one

C12H16N4O5 — CID 90663702

IUPAC2-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4aH-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCN1C=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=NC(N)=NC(=O)C21
InChIInChI=1S/C12H16N4O5/c1-16-2-4(6-7(16)11(20)15-12(13)14-6)10-9(19)8(18)5(3-17)21-10/h2,5,7-10,17-19H,3H2,1H3,(H2,13,15,20)/t5-,7?,8-,9-,10+/m1/s1
InChIKeyOBUOOCRWLIXFRJ-UCTOAFABSA-N
MW296.28 g/mol
LogP-3.04
Rot. Bonds2

About 2-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4aH-pyrrolo[3,2-d]pyrimidin-4-one

2-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4aH-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 90663702) has the molecular formula C12H16N4O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4aH-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4aH-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID90663702
Molecular FormulaC12H16N4O5
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name2-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4aH-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCN1C=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=NC(N)=NC(=O)C21
InChIInChI=1S/C12H16N4O5/c1-16-2-4(6-7(16)11(20)15-12(13)14-6)10-9(19)8(18)5(3-17)21-10/h2,5,7-10,17-19H,3H2,1H3,(H2,13,15,20)/t5-,7?,8-,9-,10+/m1/s1
InChIKeyOBUOOCRWLIXFRJ-UCTOAFABSA-N
XLogP-3.04
TPSA140.97 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 5-3.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4aH-pyrrolo[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one
CID 91668485
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-3H-pyridine-2,6-dione
CID 129263624
4-amino-6-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,3,5-triazin-2-one
CID 135818715
2,8-diamino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one
CID 71304070
5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-3H-pyridine-2,6-dione
CID 155906560
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1H-pyrimidin-2-one
CID 118005028
(3R,4S,5R)-2-(5-amino-1H-imidazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67171845
5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(3-methylbut-2-enylamino)methyl]pyridine-2,4-dione
CID 168973327
5-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1H-pyrazin-2-one
CID 118005201
2-(hydroxymethyl)-5-pyrimidin-5-yloxolane-3,4-diol
CID 20513127
4-amino-5-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-triazin-6-one
CID 135993856
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4aH-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4aH-pyrrolo[3,2-d]pyrimidin-4-one (CID 90663702) is 2-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4aH-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4aH-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4aH-pyrrolo[3,2-d]pyrimidin-4-one is CN1C=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=NC(N)=NC(=O)C21.
What is the InChIKey of 2-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4aH-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is OBUOOCRWLIXFRJ-UCTOAFABSA-N. The full InChI is InChI=1S/C12H16N4O5/c1-16-2-4(6-7(16)11(20)15-12(13)14-6)10-9(19)8(18)5(3-17)21-10/h2,5,7-10,17-19H,3H2,1H3,(H2,13,15,20)/t5-,7?,8-,9-,10+/m1/s1.
What are the key properties of 2-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4aH-pyrrolo[3,2-d]pyrimidin-4-one?
2-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4aH-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 296.28 g/mol, XLogP of -3.04, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4aH-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 90663702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).