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

C12H18N4O4 — CID 135858786

IUPAC7-[[[(2R,3S)-3,4-dihydroxy-2-(hydroxymethyl)butyl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c(CNC[C@H](CO)[C@H](O)CO)c[nH]c12
InChIInChI=1S/C12H18N4O4/c17-4-8(9(19)5-18)2-13-1-7-3-14-11-10(7)15-6-16-12(11)20/h3,6,8-9,13-14,17-19H,1-2,4-5H2,(H,15,16,20)/t8-,9-/m1/s1
InChIKeyMXMZHPBJYLDKFX-RKDXNWHRSA-N
MW282.30 g/mol
LogP-1.70
Rot. Bonds7

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

7-[[[(2R,3S)-3,4-dihydroxy-2-(hydroxymethyl)butyl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 135858786) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 7-[[[(2R,3S)-3,4-dihydroxy-2-(hydroxymethyl)butyl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[[[(2R,3S)-3,4-dihydroxy-2-(hydroxymethyl)butyl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
PubChem CID135858786
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name7-[[[(2R,3S)-3,4-dihydroxy-2-(hydroxymethyl)butyl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c(CNC[C@H](CO)[C@H](O)CO)c[nH]c12
InChIInChI=1S/C12H18N4O4/c17-4-8(9(19)5-18)2-13-1-7-3-14-11-10(7)15-6-16-12(11)20/h3,6,8-9,13-14,17-19H,1-2,4-5H2,(H,15,16,20)/t8-,9-/m1/s1
InChIKeyMXMZHPBJYLDKFX-RKDXNWHRSA-N
XLogP-1.70
TPSA134.26 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.30
LogP ≤ 5-1.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[[[(2R,3S)-3,4-dihydroxy-2-(hydroxymethyl)butyl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[[[(2R,3S)-3,4-dihydroxy-2-(hydroxymethyl)butyl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (CID 135858786) is 7-[[[(2R,3S)-3,4-dihydroxy-2-(hydroxymethyl)butyl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[[[(2R,3S)-3,4-dihydroxy-2-(hydroxymethyl)butyl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[[[(2R,3S)-3,4-dihydroxy-2-(hydroxymethyl)butyl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is O=c1[nH]cnc2c(CNC[C@H](CO)[C@H](O)CO)c[nH]c12.
What is the InChIKey of 7-[[[(2R,3S)-3,4-dihydroxy-2-(hydroxymethyl)butyl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is MXMZHPBJYLDKFX-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H18N4O4/c17-4-8(9(19)5-18)2-13-1-7-3-14-11-10(7)15-6-16-12(11)20/h3,6,8-9,13-14,17-19H,1-2,4-5H2,(H,15,16,20)/t8-,9-/m1/s1.
What are the key properties of 7-[[[(2R,3S)-3,4-dihydroxy-2-(hydroxymethyl)butyl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
7-[[[(2R,3S)-3,4-dihydroxy-2-(hydroxymethyl)butyl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 282.30 g/mol, XLogP of -1.70, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[[(2R,3S)-3,4-dihydroxy-2-(hydroxymethyl)butyl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135858786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).