7-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

C11H16N4O4 — CID 135723753

IUPAC7-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c(CNC(CO)(CO)CO)c[nH]c12
InChIInChI=1S/C11H16N4O4/c16-3-11(4-17,5-18)15-2-7-1-12-9-8(7)13-6-14-10(9)19/h1,6,12,15-18H,2-5H2,(H,13,14,19)
InChIKeyUJESFEKRDYMZED-UHFFFAOYSA-N
MW268.27 g/mol
LogP-1.94
Rot. Bonds6

About 7-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

7-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 135723753) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 7-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
PubChem CID135723753
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC Name7-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c(CNC(CO)(CO)CO)c[nH]c12
InChIInChI=1S/C11H16N4O4/c16-3-11(4-17,5-18)15-2-7-1-12-9-8(7)13-6-14-10(9)19/h1,6,12,15-18H,2-5H2,(H,13,14,19)
InChIKeyUJESFEKRDYMZED-UHFFFAOYSA-N
XLogP-1.94
TPSA134.26 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.27
LogP ≤ 5-1.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (CID 135723753) is 7-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is O=c1[nH]cnc2c(CNC(CO)(CO)CO)c[nH]c12.
What is the InChIKey of 7-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is UJESFEKRDYMZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4/c16-3-11(4-17,5-18)15-2-7-1-12-9-8(7)13-6-14-10(9)19/h1,6,12,15-18H,2-5H2,(H,13,14,19).
What are the key properties of 7-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
7-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 268.27 g/mol, XLogP of -1.94, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135723753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).