N-(furan-2-ylmethyl)-7H-purin-6-amine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid

C16H19N5O8 — CID 87502019

IUPACN-(furan-2-ylmethyl)-7H-purin-6-amine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
SMILESO=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O.c1coc(CNc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C10H9N5O.C6H10O7/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9;7-1-2(8)3(9)4(10)5(11)6(12)13/h1-3,5-6H,4H2,(H2,11,12,13,14,15);1-5,8-11H,(H,12,13)/t;2-,3+,4-,5-/m.0/s1
InChIKeyVJCUDFYPFMEIQR-LRDBBFHQSA-N
MW409.36 g/mol
LogP-1.73
Rot. Bonds8

About N-(furan-2-ylmethyl)-7H-purin-6-amine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid

N-(furan-2-ylmethyl)-7H-purin-6-amine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid (PubChem CID 87502019) has the molecular formula C16H19N5O8 and a molecular weight of 409.36 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-7H-purin-6-amine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-7H-purin-6-amine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
PubChem CID87502019
Molecular FormulaC16H19N5O8
Molecular Weight409.36 g/mol
Exact Mass409.12
IUPAC NameN-(furan-2-ylmethyl)-7H-purin-6-amine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
SMILESO=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O.c1coc(CNc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C10H9N5O.C6H10O7/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9;7-1-2(8)3(9)4(10)5(11)6(12)13/h1-3,5-6H,4H2,(H2,11,12,13,14,15);1-5,8-11H,(H,12,13)/t;2-,3+,4-,5-/m.0/s1
InChIKeyVJCUDFYPFMEIQR-LRDBBFHQSA-N
XLogP-1.73
TPSA214.92 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500409.36
LogP ≤ 5-1.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-7H-purin-6-amine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The IUPAC name of N-(furan-2-ylmethyl)-7H-purin-6-amine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid (CID 87502019) is N-(furan-2-ylmethyl)-7H-purin-6-amine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid.
What is the SMILES notation for N-(furan-2-ylmethyl)-7H-purin-6-amine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The canonical SMILES for N-(furan-2-ylmethyl)-7H-purin-6-amine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid is O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O.c1coc(CNc2ncnc3nc[nH]c23)c1.
What is the InChIKey of N-(furan-2-ylmethyl)-7H-purin-6-amine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The InChIKey is VJCUDFYPFMEIQR-LRDBBFHQSA-N. The full InChI is InChI=1S/C10H9N5O.C6H10O7/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9;7-1-2(8)3(9)4(10)5(11)6(12)13/h1-3,5-6H,4H2,(H2,11,12,13,14,15);1-5,8-11H,(H,12,13)/t;2-,3+,4-,5-/m.0/s1.
What are the key properties of N-(furan-2-ylmethyl)-7H-purin-6-amine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
N-(furan-2-ylmethyl)-7H-purin-6-amine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid has a molecular weight of 409.36 g/mol, XLogP of -1.73, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-7H-purin-6-amine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid is sourced from PubChem (CID 87502019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).