7-[(1S)-1-(1,3-dihydroxypropan-2-ylamino)-2-hydroxyethyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

C11H16N4O4 — CID 135723754

IUPAC7-[(1S)-1-(1,3-dihydroxypropan-2-ylamino)-2-hydroxyethyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c([C@@H](CO)NC(CO)CO)c[nH]c12
InChIInChI=1S/C11H16N4O4/c16-2-6(3-17)15-8(4-18)7-1-12-10-9(7)13-5-14-11(10)19/h1,5-6,8,12,15-18H,2-4H2,(H,13,14,19)/t8-/m1/s1
InChIKeyILZZOWHQKQXYCL-MRVPVSSYSA-N
MW268.27 g/mol
LogP-1.77
Rot. Bonds6

About 7-[(1S)-1-(1,3-dihydroxypropan-2-ylamino)-2-hydroxyethyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

7-[(1S)-1-(1,3-dihydroxypropan-2-ylamino)-2-hydroxyethyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 135723754) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 7-[(1S)-1-(1,3-dihydroxypropan-2-ylamino)-2-hydroxyethyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(1S)-1-(1,3-dihydroxypropan-2-ylamino)-2-hydroxyethyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
PubChem CID135723754
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC Name7-[(1S)-1-(1,3-dihydroxypropan-2-ylamino)-2-hydroxyethyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c([C@@H](CO)NC(CO)CO)c[nH]c12
InChIInChI=1S/C11H16N4O4/c16-2-6(3-17)15-8(4-18)7-1-12-10-9(7)13-5-14-11(10)19/h1,5-6,8,12,15-18H,2-4H2,(H,13,14,19)/t8-/m1/s1
InChIKeyILZZOWHQKQXYCL-MRVPVSSYSA-N
XLogP-1.77
TPSA134.26 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.27
LogP ≤ 5-1.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S)-1-(1,3-dihydroxypropan-2-ylamino)-2-hydroxyethyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[(1S)-1-(1,3-dihydroxypropan-2-ylamino)-2-hydroxyethyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (CID 135723754) is 7-[(1S)-1-(1,3-dihydroxypropan-2-ylamino)-2-hydroxyethyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(1S)-1-(1,3-dihydroxypropan-2-ylamino)-2-hydroxyethyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[(1S)-1-(1,3-dihydroxypropan-2-ylamino)-2-hydroxyethyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is O=c1[nH]cnc2c([C@@H](CO)NC(CO)CO)c[nH]c12.
What is the InChIKey of 7-[(1S)-1-(1,3-dihydroxypropan-2-ylamino)-2-hydroxyethyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is ILZZOWHQKQXYCL-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H16N4O4/c16-2-6(3-17)15-8(4-18)7-1-12-10-9(7)13-5-14-11(10)19/h1,5-6,8,12,15-18H,2-4H2,(H,13,14,19)/t8-/m1/s1.
What are the key properties of 7-[(1S)-1-(1,3-dihydroxypropan-2-ylamino)-2-hydroxyethyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
7-[(1S)-1-(1,3-dihydroxypropan-2-ylamino)-2-hydroxyethyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 268.27 g/mol, XLogP of -1.77, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S)-1-(1,3-dihydroxypropan-2-ylamino)-2-hydroxyethyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135723754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).