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

C11H15N5O4 — CID 135546509

IUPAC2-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESNc1nc2c([C@@H]3N[C@H](CO)[C@H](O)[C@@H]3O)c[nH]c2c(=O)[nH]1
InChIInChI=1S/C11H15N5O4/c12-11-15-5-3(1-13-7(5)10(20)16-11)6-9(19)8(18)4(2-17)14-6/h1,4,6,8-9,13-14,17-19H,2H2,(H3,12,15,16,20)/t4-,6+,8+,9-/m1/s1
InChIKeyKBIDJCVAURJXFG-QDBWXMFUSA-N
MW281.27 g/mol
LogP-2.44
Rot. Bonds2

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

2-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 135546509) has the molecular formula C11H15N5O4 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
PubChem CID135546509
Molecular FormulaC11H15N5O4
Molecular Weight281.27 g/mol
Exact Mass281.11
IUPAC Name2-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESNc1nc2c([C@@H]3N[C@H](CO)[C@H](O)[C@@H]3O)c[nH]c2c(=O)[nH]1
InChIInChI=1S/C11H15N5O4/c12-11-15-5-3(1-13-7(5)10(20)16-11)6-9(19)8(18)4(2-17)14-6/h1,4,6,8-9,13-14,17-19H,2H2,(H3,12,15,16,20)/t4-,6+,8+,9-/m1/s1
InChIKeyKBIDJCVAURJXFG-QDBWXMFUSA-N
XLogP-2.44
TPSA160.28 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.27
LogP ≤ 5-2.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

2-amino-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135753513
(2S,3R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 58682811
2-amino-5-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-4-hydroxy-1H-pyrimidin-6-one
CID 123806414
2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 136610838
3-amino-4-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1H-pyrrole-2-carboxamide
CID 53424358
2-(7-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 123650804
2-amino-7-[[3-hydroxy-2-(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135875970
2-amino-7-[[(2S,4R)-2,4-bis(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135875978
5-amino-3-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(sulfanylmethyl)pyrrolidin-2-yl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
CID 170851339
7-[(2S,3S,4R,5R)-5-butyl-3,4-dihydroxypyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135981960
(2S,3S,4R,5R)-2-(5,7-diamino-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 90176432
6-amino-3-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5-ethynyl-1H-pyridin-2-one
CID 90176351

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (CID 135546509) is 2-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is Nc1nc2c([C@@H]3N[C@H](CO)[C@H](O)[C@@H]3O)c[nH]c2c(=O)[nH]1.
What is the InChIKey of 2-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is KBIDJCVAURJXFG-QDBWXMFUSA-N. The full InChI is InChI=1S/C11H15N5O4/c12-11-15-5-3(1-13-7(5)10(20)16-11)6-9(19)8(18)4(2-17)14-6/h1,4,6,8-9,13-14,17-19H,2H2,(H3,12,15,16,20)/t4-,6+,8+,9-/m1/s1.
What are the key properties of 2-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
2-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 281.27 g/mol, XLogP of -2.44, 2 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135546509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).