2-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanamide

C23H41N7O9 — CID 102389302

IUPAC2-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanamide
SMILESCc1cn(CCCCC(N)C(=O)NC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N)C[C@@H]3N)[C@H](N)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C23H41N7O9/c1-9-8-30(23(37)29-20(9)35)5-3-2-4-10(24)21(36)28-7-13-16(32)17(33)14(27)22(38-13)39-19-12(26)6-11(25)15(31)18(19)34/h8,10-19,22,31-34H,2-7,24-27H2,1H3,(H,28,36)(H,29,35,37)/t10?,11-,12+,13-,14-,15+,16-,17-,18-,19-,22-/m1/s1
InChIKeyBJRGJZCENOTVSJ-LBKNEDLESA-N
MW559.62 g/mol
LogP-5.60
Rot. Bonds10

About 2-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanamide

2-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanamide (PubChem CID 102389302) has the molecular formula C23H41N7O9 and a molecular weight of 559.62 g/mol. Its IUPAC name is 2-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanamide.

Molecular Properties

Compound Name2-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanamide
PubChem CID102389302
Molecular FormulaC23H41N7O9
Molecular Weight559.62 g/mol
Exact Mass559.30
IUPAC Name2-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanamide
SMILESCc1cn(CCCCC(N)C(=O)NC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N)C[C@@H]3N)[C@H](N)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C23H41N7O9/c1-9-8-30(23(37)29-20(9)35)5-3-2-4-10(24)21(36)28-7-13-16(32)17(33)14(27)22(38-13)39-19-12(26)6-11(25)15(31)18(19)34/h8,10-19,22,31-34H,2-7,24-27H2,1H3,(H,28,36)(H,29,35,37)/t10?,11-,12+,13-,14-,15+,16-,17-,18-,19-,22-/m1/s1
InChIKeyBJRGJZCENOTVSJ-LBKNEDLESA-N
XLogP-5.60
TPSA287.42 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500559.62
LogP ≤ 5-5.60
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanamide?
The IUPAC name of 2-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanamide (CID 102389302) is 2-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanamide.
What is the SMILES notation for 2-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanamide?
The canonical SMILES for 2-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanamide is Cc1cn(CCCCC(N)C(=O)NC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N)C[C@@H]3N)[C@H](N)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O.
What is the InChIKey of 2-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanamide?
The InChIKey is BJRGJZCENOTVSJ-LBKNEDLESA-N. The full InChI is InChI=1S/C23H41N7O9/c1-9-8-30(23(37)29-20(9)35)5-3-2-4-10(24)21(36)28-7-13-16(32)17(33)14(27)22(38-13)39-19-12(26)6-11(25)15(31)18(19)34/h8,10-19,22,31-34H,2-7,24-27H2,1H3,(H,28,36)(H,29,35,37)/t10?,11-,12+,13-,14-,15+,16-,17-,18-,19-,22-/m1/s1.
What are the key properties of 2-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanamide?
2-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanamide has a molecular weight of 559.62 g/mol, XLogP of -5.60, 10 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanamide is sourced from PubChem (CID 102389302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).