N-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propyl]pyridine-2-carboxamide

C19H22N8O5 — CID 110154058

IUPACN-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propyl]pyridine-2-carboxamide
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCCNC(=O)c2ccccn2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H22N8O5/c20-15-11-16(25-8-24-15)27(9-26-11)19-13(29)12(28)14(32-19)18(31)23-7-3-6-22-17(30)10-4-1-2-5-21-10/h1-2,4-5,8-9,12-14,19,28-29H,3,6-7H2,(H,22,30)(H,23,31)(H2,20,24,25)/t12-,13+,14-,19+/m0/s1
InChIKeyLILMNYQDQBNGCW-SSHHRWTQSA-N
MW442.44 g/mol
LogP-1.64
Rot. Bonds7

About N-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propyl]pyridine-2-carboxamide

N-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propyl]pyridine-2-carboxamide (PubChem CID 110154058) has the molecular formula C19H22N8O5 and a molecular weight of 442.44 g/mol. Its IUPAC name is N-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propyl]pyridine-2-carboxamide
PubChem CID110154058
Molecular FormulaC19H22N8O5
Molecular Weight442.44 g/mol
Exact Mass442.17
IUPAC NameN-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propyl]pyridine-2-carboxamide
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCCNC(=O)c2ccccn2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H22N8O5/c20-15-11-16(25-8-24-15)27(9-26-11)19-13(29)12(28)14(32-19)18(31)23-7-3-6-22-17(30)10-4-1-2-5-21-10/h1-2,4-5,8-9,12-14,19,28-29H,3,6-7H2,(H,22,30)(H,23,31)(H2,20,24,25)/t12-,13+,14-,19+/m0/s1
InChIKeyLILMNYQDQBNGCW-SSHHRWTQSA-N
XLogP-1.64
TPSA190.40 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.44
LogP ≤ 5-1.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propyl]pyridine-2-carboxamide?
The IUPAC name of N-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propyl]pyridine-2-carboxamide (CID 110154058) is N-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propyl]pyridine-2-carboxamide?
The canonical SMILES for N-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propyl]pyridine-2-carboxamide is Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCCNC(=O)c2ccccn2)[C@@H](O)[C@H]1O.
What is the InChIKey of N-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propyl]pyridine-2-carboxamide?
The InChIKey is LILMNYQDQBNGCW-SSHHRWTQSA-N. The full InChI is InChI=1S/C19H22N8O5/c20-15-11-16(25-8-24-15)27(9-26-11)19-13(29)12(28)14(32-19)18(31)23-7-3-6-22-17(30)10-4-1-2-5-21-10/h1-2,4-5,8-9,12-14,19,28-29H,3,6-7H2,(H,22,30)(H,23,31)(H2,20,24,25)/t12-,13+,14-,19+/m0/s1.
What are the key properties of N-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propyl]pyridine-2-carboxamide?
N-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propyl]pyridine-2-carboxamide has a molecular weight of 442.44 g/mol, XLogP of -1.64, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propyl]pyridine-2-carboxamide is sourced from PubChem (CID 110154058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).