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

C12H18N4O4 — CID 135914706

IUPAC7-[[[3,4-dihydroxy-2-(hydroxymethyl)butyl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c(CNCC(CO)C(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)
InChIKeyMXMZHPBJYLDKFX-UHFFFAOYSA-N
MW282.30 g/mol
LogP-1.70
Rot. Bonds7

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

7-[[[3,4-dihydroxy-2-(hydroxymethyl)butyl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 135914706) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 7-[[[3,4-dihydroxy-2-(hydroxymethyl)butyl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[[[3,4-dihydroxy-2-(hydroxymethyl)butyl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
PubChem CID135914706
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name7-[[[3,4-dihydroxy-2-(hydroxymethyl)butyl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c(CNCC(CO)C(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)
InChIKeyMXMZHPBJYLDKFX-UHFFFAOYSA-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

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

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Related Compounds

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Ulodesine
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[(3s)-4-Hydroxy-3-{[(4-Oxo-4,5-Dihydro-3h-Pyrrolo[3,2-D]pyrimidin-7-Yl)methyl]amino}butyl]phosphonic Acid
CID 135566536
Forodesine Hydrochloride
CID 135449327
2-Amino-7-{[(3r,4r)-3-Hydroxy-4-(Hydroxymethyl)pyrrolidin-1-Yl]methyl}-3,5-Dihydro-4h-Pyrrolo[3,2-D]pyrimidin-4-One
CID 135415984
7-({[(1r,2s)-2,3-Dihydroxy-1-(Hydroxymethyl)propyl]amino}methyl)-3,5-Dihydro-4h-Pyrrolo[3,2-D]pyrimidin-4-One
CID 135566506
7-({[2-Hydroxy-1-(Hydroxymethyl)ethyl]amino}methyl)-3,5-Dihydro-4h-Pyrrolo[3,2-D]pyrimidin-4-One
CID 135723758
7-{[3,3-bis(hydroxymethyl)azetidin-1-yl]methyl}-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135783310
7-{[2-(hydroxymethyl)azetidin-1-yl]methyl}-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135783314
7-((2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl)-3H-pyrrolo[3,2-d]pyrimidin-4(5H)-one
CID 135407786
7-(((3S,4S)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl)methyl)-3H-pyrrolo[3,2-d]pyrimidin-4(5H)-one
CID 135487459

Frequently Asked Questions

What is the IUPAC name of 7-[[[3,4-dihydroxy-2-(hydroxymethyl)butyl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[[[3,4-dihydroxy-2-(hydroxymethyl)butyl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (CID 135914706) is 7-[[[3,4-dihydroxy-2-(hydroxymethyl)butyl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[[[3,4-dihydroxy-2-(hydroxymethyl)butyl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[[[3,4-dihydroxy-2-(hydroxymethyl)butyl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is O=c1[nH]cnc2c(CNCC(CO)C(O)CO)c[nH]c12.
What is the InChIKey of 7-[[[3,4-dihydroxy-2-(hydroxymethyl)butyl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is MXMZHPBJYLDKFX-UHFFFAOYSA-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).
What are the key properties of 7-[[[3,4-dihydroxy-2-(hydroxymethyl)butyl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
7-[[[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-[[[3,4-dihydroxy-2-(hydroxymethyl)butyl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135914706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).