3-[[[(2S)-2,3-dihydroxypropyl]amino]methyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one

C9H13N5O3 — CID 135923858

IUPAC3-[[[(2S)-2,3-dihydroxypropyl]amino]methyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
SMILESO=c1[nH]cnc2c(CNC[C@H](O)CO)[nH]nc12
InChIInChI=1S/C9H13N5O3/c15-3-5(16)1-10-2-6-7-8(14-13-6)9(17)12-4-11-7/h4-5,10,15-16H,1-3H2,(H,13,14)(H,11,12,17)/t5-/m0/s1
InChIKeyQBCYGBAONPQDTJ-YFKPBYRVSA-N
MW239.23 g/mol
LogP-1.91
Rot. Bonds5

About 3-[[[(2S)-2,3-dihydroxypropyl]amino]methyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one

3-[[[(2S)-2,3-dihydroxypropyl]amino]methyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 135923858) has the molecular formula C9H13N5O3 and a molecular weight of 239.23 g/mol. Its IUPAC name is 3-[[[(2S)-2,3-dihydroxypropyl]amino]methyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[[[(2S)-2,3-dihydroxypropyl]amino]methyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
PubChem CID135923858
Molecular FormulaC9H13N5O3
Molecular Weight239.23 g/mol
Exact Mass239.10
IUPAC Name3-[[[(2S)-2,3-dihydroxypropyl]amino]methyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
SMILESO=c1[nH]cnc2c(CNC[C@H](O)CO)[nH]nc12
InChIInChI=1S/C9H13N5O3/c15-3-5(16)1-10-2-6-7-8(14-13-6)9(17)12-4-11-7/h4-5,10,15-16H,1-3H2,(H,13,14)(H,11,12,17)/t5-/m0/s1
InChIKeyQBCYGBAONPQDTJ-YFKPBYRVSA-N
XLogP-1.91
TPSA126.92 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-1.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S)-2,3-dihydroxypropyl]amino]methyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 3-[[[(2S)-2,3-dihydroxypropyl]amino]methyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one (CID 135923858) is 3-[[[(2S)-2,3-dihydroxypropyl]amino]methyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 3-[[[(2S)-2,3-dihydroxypropyl]amino]methyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 3-[[[(2S)-2,3-dihydroxypropyl]amino]methyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one is O=c1[nH]cnc2c(CNC[C@H](O)CO)[nH]nc12.
What is the InChIKey of 3-[[[(2S)-2,3-dihydroxypropyl]amino]methyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is QBCYGBAONPQDTJ-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H13N5O3/c15-3-5(16)1-10-2-6-7-8(14-13-6)9(17)12-4-11-7/h4-5,10,15-16H,1-3H2,(H,13,14)(H,11,12,17)/t5-/m0/s1.
What are the key properties of 3-[[[(2S)-2,3-dihydroxypropyl]amino]methyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one?
3-[[[(2S)-2,3-dihydroxypropyl]amino]methyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 239.23 g/mol, XLogP of -1.91, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2S)-2,3-dihydroxypropyl]amino]methyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 135923858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).