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

C11H14N4O5 — CID 70555478

IUPAC2-amino-3-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESNc1nc2[nH]ccc2c(=O)n1C1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H14N4O5/c12-11-14-8-4(1-2-13-8)9(19)15(11)10-7(18)6(17)5(3-16)20-10/h1-2,5-7,10,13,16-18H,3H2,(H2,12,14)/t5-,6-,7+,10?/m1/s1
InChIKeyCYKBXXVUZKQDLD-PJKBJGPISA-N
MW282.26 g/mol
LogP-2.08
Rot. Bonds2

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

2-amino-3-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 70555478) has the molecular formula C11H14N4O5 and a molecular weight of 282.26 g/mol. Its IUPAC name is 2-amino-3-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-3-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID70555478
Molecular FormulaC11H14N4O5
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name2-amino-3-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESNc1nc2[nH]ccc2c(=O)n1C1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H14N4O5/c12-11-14-8-4(1-2-13-8)9(19)15(11)10-7(18)6(17)5(3-16)20-10/h1-2,5-7,10,13,16-18H,3H2,(H2,12,14)/t5-,6-,7+,10?/m1/s1
InChIKeyCYKBXXVUZKQDLD-PJKBJGPISA-N
XLogP-2.08
TPSA146.62 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 5-2.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 177125435
3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 131876298
4,6-diamino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 176652801
6,8-diamino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one
CID 125495891
4,6-diamino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71410161
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-hydrazinyl-1H-purin-6-one
CID 135488830
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353
4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 3013211
4-amino-1-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71230474
2-amino-8-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpteridine-4,7-dione
CID 102404057
4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 23615336
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one
CID 158990241

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-amino-3-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 70555478) is 2-amino-3-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-3-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-3-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-one is Nc1nc2[nH]ccc2c(=O)n1C1O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of 2-amino-3-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is CYKBXXVUZKQDLD-PJKBJGPISA-N. The full InChI is InChI=1S/C11H14N4O5/c12-11-14-8-4(1-2-13-8)9(19)15(11)10-7(18)6(17)5(3-16)20-10/h1-2,5-7,10,13,16-18H,3H2,(H2,12,14)/t5-,6-,7+,10?/m1/s1.
What are the key properties of 2-amino-3-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
2-amino-3-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 282.26 g/mol, XLogP of -2.08, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 70555478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).