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

C12H18N4O4 — CID 135858782

IUPAC7-[[1,3-dihydroxypropan-2-yl(2-hydroxyethyl)amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c(CN(CCO)C(CO)CO)c[nH]c12
InChIInChI=1S/C12H18N4O4/c17-2-1-16(9(5-18)6-19)4-8-3-13-11-10(8)14-7-15-12(11)20/h3,7,9,13,17-19H,1-2,4-6H2,(H,14,15,20)
InChIKeyKNDXZJHKOLSSIH-UHFFFAOYSA-N
MW282.30 g/mol
LogP-1.60
Rot. Bonds7

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

7-[[1,3-dihydroxypropan-2-yl(2-hydroxyethyl)amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 135858782) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 7-[[1,3-dihydroxypropan-2-yl(2-hydroxyethyl)amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[[1,3-dihydroxypropan-2-yl(2-hydroxyethyl)amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
PubChem CID135858782
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name7-[[1,3-dihydroxypropan-2-yl(2-hydroxyethyl)amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c(CN(CCO)C(CO)CO)c[nH]c12
InChIInChI=1S/C12H18N4O4/c17-2-1-16(9(5-18)6-19)4-8-3-13-11-10(8)14-7-15-12(11)20/h3,7,9,13,17-19H,1-2,4-6H2,(H,14,15,20)
InChIKeyKNDXZJHKOLSSIH-UHFFFAOYSA-N
XLogP-1.60
TPSA125.47 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-1.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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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(2-hydroxyethyl)amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[[1,3-dihydroxypropan-2-yl(2-hydroxyethyl)amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (CID 135858782) is 7-[[1,3-dihydroxypropan-2-yl(2-hydroxyethyl)amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[[1,3-dihydroxypropan-2-yl(2-hydroxyethyl)amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[[1,3-dihydroxypropan-2-yl(2-hydroxyethyl)amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is O=c1[nH]cnc2c(CN(CCO)C(CO)CO)c[nH]c12.
What is the InChIKey of 7-[[1,3-dihydroxypropan-2-yl(2-hydroxyethyl)amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is KNDXZJHKOLSSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c17-2-1-16(9(5-18)6-19)4-8-3-13-11-10(8)14-7-15-12(11)20/h3,7,9,13,17-19H,1-2,4-6H2,(H,14,15,20).
What are the key properties of 7-[[1,3-dihydroxypropan-2-yl(2-hydroxyethyl)amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
7-[[1,3-dihydroxypropan-2-yl(2-hydroxyethyl)amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 282.30 g/mol, XLogP of -1.60, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1,3-dihydroxypropan-2-yl(2-hydroxyethyl)amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135858782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).