2-hydroxy-N-[6-hydroxy-9-(1,2,3,5-tetrahydroxypentyl)-1,4,5,6-tetrahydropurin-2-yl]propanamide

C13H23N5O7 — CID 163199932

IUPAC2-hydroxy-N-[6-hydroxy-9-(1,2,3,5-tetrahydroxypentyl)-1,4,5,6-tetrahydropurin-2-yl]propanamide
SMILESCC(O)C(=O)NC1=NC2C(N=CN2C(O)C(O)C(O)CCO)C(O)N1
InChIInChI=1S/C13H23N5O7/c1-5(20)10(23)16-13-15-9-7(11(24)17-13)14-4-18(9)12(25)8(22)6(21)2-3-19/h4-9,11-12,19-22,24-25H,2-3H2,1H3,(H2,15,16,17,23)
InChIKeyNAUXCPSJAFUOHJ-UHFFFAOYSA-N
MW361.36 g/mol
LogP-4.78
Rot. Bonds6

About 2-hydroxy-N-[6-hydroxy-9-(1,2,3,5-tetrahydroxypentyl)-1,4,5,6-tetrahydropurin-2-yl]propanamide

2-hydroxy-N-[6-hydroxy-9-(1,2,3,5-tetrahydroxypentyl)-1,4,5,6-tetrahydropurin-2-yl]propanamide (PubChem CID 163199932) has the molecular formula C13H23N5O7 and a molecular weight of 361.36 g/mol. Its IUPAC name is 2-hydroxy-N-[6-hydroxy-9-(1,2,3,5-tetrahydroxypentyl)-1,4,5,6-tetrahydropurin-2-yl]propanamide.

Molecular Properties

Compound Name2-hydroxy-N-[6-hydroxy-9-(1,2,3,5-tetrahydroxypentyl)-1,4,5,6-tetrahydropurin-2-yl]propanamide
PubChem CID163199932
Molecular FormulaC13H23N5O7
Molecular Weight361.36 g/mol
Exact Mass361.16
IUPAC Name2-hydroxy-N-[6-hydroxy-9-(1,2,3,5-tetrahydroxypentyl)-1,4,5,6-tetrahydropurin-2-yl]propanamide
SMILESCC(O)C(=O)NC1=NC2C(N=CN2C(O)C(O)C(O)CCO)C(O)N1
InChIInChI=1S/C13H23N5O7/c1-5(20)10(23)16-13-15-9-7(11(24)17-13)14-4-18(9)12(25)8(22)6(21)2-3-19/h4-9,11-12,19-22,24-25H,2-3H2,1H3,(H2,15,16,17,23)
InChIKeyNAUXCPSJAFUOHJ-UHFFFAOYSA-N
XLogP-4.78
TPSA190.47 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500361.36
LogP ≤ 5-4.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[6-hydroxy-9-(1,2,3,5-tetrahydroxypentyl)-1,4,5,6-tetrahydropurin-2-yl]propanamide?
The IUPAC name of 2-hydroxy-N-[6-hydroxy-9-(1,2,3,5-tetrahydroxypentyl)-1,4,5,6-tetrahydropurin-2-yl]propanamide (CID 163199932) is 2-hydroxy-N-[6-hydroxy-9-(1,2,3,5-tetrahydroxypentyl)-1,4,5,6-tetrahydropurin-2-yl]propanamide.
What is the SMILES notation for 2-hydroxy-N-[6-hydroxy-9-(1,2,3,5-tetrahydroxypentyl)-1,4,5,6-tetrahydropurin-2-yl]propanamide?
The canonical SMILES for 2-hydroxy-N-[6-hydroxy-9-(1,2,3,5-tetrahydroxypentyl)-1,4,5,6-tetrahydropurin-2-yl]propanamide is CC(O)C(=O)NC1=NC2C(N=CN2C(O)C(O)C(O)CCO)C(O)N1.
What is the InChIKey of 2-hydroxy-N-[6-hydroxy-9-(1,2,3,5-tetrahydroxypentyl)-1,4,5,6-tetrahydropurin-2-yl]propanamide?
The InChIKey is NAUXCPSJAFUOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O7/c1-5(20)10(23)16-13-15-9-7(11(24)17-13)14-4-18(9)12(25)8(22)6(21)2-3-19/h4-9,11-12,19-22,24-25H,2-3H2,1H3,(H2,15,16,17,23).
What are the key properties of 2-hydroxy-N-[6-hydroxy-9-(1,2,3,5-tetrahydroxypentyl)-1,4,5,6-tetrahydropurin-2-yl]propanamide?
2-hydroxy-N-[6-hydroxy-9-(1,2,3,5-tetrahydroxypentyl)-1,4,5,6-tetrahydropurin-2-yl]propanamide has a molecular weight of 361.36 g/mol, XLogP of -4.78, 6 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[6-hydroxy-9-(1,2,3,5-tetrahydroxypentyl)-1,4,5,6-tetrahydropurin-2-yl]propanamide is sourced from PubChem (CID 163199932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).