2-amino-N-[(2R,3S,5R)-2-(6-amino-2-methyl-3,6-dihydropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]pentanamide

C16H27N7O4 — CID 59546512

IUPAC2-amino-N-[(2R,3S,5R)-2-(6-amino-2-methyl-3,6-dihydropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]pentanamide
SMILESCCCC(N)C(=O)N[C@H]1C(O)[C@@H](CO)O[C@H]1n1cnc2c1NC(C)=NC2N
InChIInChI=1S/C16H27N7O4/c1-3-4-8(17)15(26)22-10-12(25)9(5-24)27-16(10)23-6-19-11-13(18)20-7(2)21-14(11)23/h6,8-10,12-13,16,24-25H,3-5,17-18H2,1-2H3,(H,20,21)(H,22,26)/t8?,9-,10+,12?,13?,16-/m1/s1
InChIKeyKRVDUALOMQJFAT-NJFBJBLHSA-N
MW381.44 g/mol
LogP-1.45
Rot. Bonds6

About 2-amino-N-[(2R,3S,5R)-2-(6-amino-2-methyl-3,6-dihydropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]pentanamide

2-amino-N-[(2R,3S,5R)-2-(6-amino-2-methyl-3,6-dihydropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]pentanamide (PubChem CID 59546512) has the molecular formula C16H27N7O4 and a molecular weight of 381.44 g/mol. Its IUPAC name is 2-amino-N-[(2R,3S,5R)-2-(6-amino-2-methyl-3,6-dihydropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]pentanamide.

Molecular Properties

Compound Name2-amino-N-[(2R,3S,5R)-2-(6-amino-2-methyl-3,6-dihydropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]pentanamide
PubChem CID59546512
Molecular FormulaC16H27N7O4
Molecular Weight381.44 g/mol
Exact Mass381.21
IUPAC Name2-amino-N-[(2R,3S,5R)-2-(6-amino-2-methyl-3,6-dihydropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]pentanamide
SMILESCCCC(N)C(=O)N[C@H]1C(O)[C@@H](CO)O[C@H]1n1cnc2c1NC(C)=NC2N
InChIInChI=1S/C16H27N7O4/c1-3-4-8(17)15(26)22-10-12(25)9(5-24)27-16(10)23-6-19-11-13(18)20-7(2)21-14(11)23/h6,8-10,12-13,16,24-25H,3-5,17-18H2,1-2H3,(H,20,21)(H,22,26)/t8?,9-,10+,12?,13?,16-/m1/s1
InChIKeyKRVDUALOMQJFAT-NJFBJBLHSA-N
XLogP-1.45
TPSA173.04 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.44
LogP ≤ 5-1.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2R,3S,5R)-2-(6-amino-2-methyl-3,6-dihydropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]pentanamide?
The IUPAC name of 2-amino-N-[(2R,3S,5R)-2-(6-amino-2-methyl-3,6-dihydropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]pentanamide (CID 59546512) is 2-amino-N-[(2R,3S,5R)-2-(6-amino-2-methyl-3,6-dihydropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]pentanamide.
What is the SMILES notation for 2-amino-N-[(2R,3S,5R)-2-(6-amino-2-methyl-3,6-dihydropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]pentanamide?
The canonical SMILES for 2-amino-N-[(2R,3S,5R)-2-(6-amino-2-methyl-3,6-dihydropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]pentanamide is CCCC(N)C(=O)N[C@H]1C(O)[C@@H](CO)O[C@H]1n1cnc2c1NC(C)=NC2N.
What is the InChIKey of 2-amino-N-[(2R,3S,5R)-2-(6-amino-2-methyl-3,6-dihydropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]pentanamide?
The InChIKey is KRVDUALOMQJFAT-NJFBJBLHSA-N. The full InChI is InChI=1S/C16H27N7O4/c1-3-4-8(17)15(26)22-10-12(25)9(5-24)27-16(10)23-6-19-11-13(18)20-7(2)21-14(11)23/h6,8-10,12-13,16,24-25H,3-5,17-18H2,1-2H3,(H,20,21)(H,22,26)/t8?,9-,10+,12?,13?,16-/m1/s1.
What are the key properties of 2-amino-N-[(2R,3S,5R)-2-(6-amino-2-methyl-3,6-dihydropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]pentanamide?
2-amino-N-[(2R,3S,5R)-2-(6-amino-2-methyl-3,6-dihydropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]pentanamide has a molecular weight of 381.44 g/mol, XLogP of -1.45, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2R,3S,5R)-2-(6-amino-2-methyl-3,6-dihydropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]pentanamide is sourced from PubChem (CID 59546512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).