7-[[(2R,4R)-2,4-bis(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

C12H16N4O3 — CID 135783313

IUPAC7-[[(2R,4R)-2,4-bis(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c(CN3[C@@H](CO)C[C@@H]3CO)c[nH]c12
InChIInChI=1S/C12H16N4O3/c17-4-8-1-9(5-18)16(8)3-7-2-13-11-10(7)14-6-15-12(11)19/h2,6,8-9,13,17-18H,1,3-5H2,(H,14,15,19)/t8-,9-/m1/s1
InChIKeyZZDOJITUEXBERC-RKDXNWHRSA-N
MW264.28 g/mol
LogP-0.82
Rot. Bonds4

About 7-[[(2R,4R)-2,4-bis(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

7-[[(2R,4R)-2,4-bis(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 135783313) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 7-[[(2R,4R)-2,4-bis(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[[(2R,4R)-2,4-bis(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
PubChem CID135783313
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name7-[[(2R,4R)-2,4-bis(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c(CN3[C@@H](CO)C[C@@H]3CO)c[nH]c12
InChIInChI=1S/C12H16N4O3/c17-4-8-1-9(5-18)16(8)3-7-2-13-11-10(7)14-6-15-12(11)19/h2,6,8-9,13,17-18H,1,3-5H2,(H,14,15,19)/t8-,9-/m1/s1
InChIKeyZZDOJITUEXBERC-RKDXNWHRSA-N
XLogP-0.82
TPSA105.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 5-0.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[[(2R,4R)-2,4-bis(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[[(2R,4R)-2,4-bis(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (CID 135783313) is 7-[[(2R,4R)-2,4-bis(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[[(2R,4R)-2,4-bis(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[[(2R,4R)-2,4-bis(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is O=c1[nH]cnc2c(CN3[C@@H](CO)C[C@@H]3CO)c[nH]c12.
What is the InChIKey of 7-[[(2R,4R)-2,4-bis(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is ZZDOJITUEXBERC-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H16N4O3/c17-4-8-1-9(5-18)16(8)3-7-2-13-11-10(7)14-6-15-12(11)19/h2,6,8-9,13,17-18H,1,3-5H2,(H,14,15,19)/t8-,9-/m1/s1.
What are the key properties of 7-[[(2R,4R)-2,4-bis(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
7-[[(2R,4R)-2,4-bis(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 264.28 g/mol, XLogP of -0.82, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2R,4R)-2,4-bis(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135783313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).