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

C11H16N4O3 — CID 135723759

IUPAC7-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESCN(Cc1c[nH]c2c(=O)[nH]cnc12)C(CO)CO
InChIInChI=1S/C11H16N4O3/c1-15(8(4-16)5-17)3-7-2-12-10-9(7)13-6-14-11(10)18/h2,6,8,12,16-17H,3-5H2,1H3,(H,13,14,18)
InChIKeyWWKDGQWJSGDACL-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.96
Rot. Bonds5

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

7-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 135723759) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 7-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
PubChem CID135723759
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name7-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESCN(Cc1c[nH]c2c(=O)[nH]cnc12)C(CO)CO
InChIInChI=1S/C11H16N4O3/c1-15(8(4-16)5-17)3-7-2-12-10-9(7)13-6-14-11(10)18/h2,6,8,12,16-17H,3-5H2,1H3,(H,13,14,18)
InChIKeyWWKDGQWJSGDACL-UHFFFAOYSA-N
XLogP-0.96
TPSA105.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

Ulodesine
CID 135449518
[(3s)-4-Hydroxy-3-{[(4-Oxo-4,5-Dihydro-3h-Pyrrolo[3,2-D]pyrimidin-7-Yl)methyl]amino}butyl]phosphonic Acid
CID 135566536
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-(((3S,4S)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl)methyl)-3H-pyrrolo[3,2-d]pyrimidin-4(5H)-one
CID 135487459
7-[[(3R,4R)-3-hydroxy-4-[hydroxy(tritio)methyl]pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135620615
[(3S)-3-{[(2-amino-4-hydroxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}-4-hydroxybutyl]phosphonic acid
CID 165618877
7-{[3-(hydroxymethyl)azetidin-1-yl]methyl}-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135783311
(3-{[(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}propyl)phosphonic acid
CID 136252807

Frequently Asked Questions

What is the IUPAC name of 7-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (CID 135723759) is 7-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is CN(Cc1c[nH]c2c(=O)[nH]cnc12)C(CO)CO.
What is the InChIKey of 7-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is WWKDGQWJSGDACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-15(8(4-16)5-17)3-7-2-12-10-9(7)13-6-14-11(10)18/h2,6,8,12,16-17H,3-5H2,1H3,(H,13,14,18).
What are the key properties of 7-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
7-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 252.27 g/mol, XLogP of -0.96, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135723759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).