N-[(5S)-5-amino-6-[(3R,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-6-oxohexyl]acetamide

C23H36N8O4 — CID 110154471

IUPACN-[(5S)-5-amino-6-[(3R,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-6-oxohexyl]acetamide
SMILESCC(=O)NCCCC[C@H](N)C(=O)N1CCC2(CC1)C[C@H](n1cnc3c(N)ncnc31)[C@@](C)(O)CO2
InChIInChI=1S/C23H36N8O4/c1-15(32)26-8-4-3-5-16(24)21(33)30-9-6-23(7-10-30)11-17(22(2,34)12-35-23)31-14-29-18-19(25)27-13-28-20(18)31/h13-14,16-17,34H,3-12,24H2,1-2H3,(H,26,32)(H2,25,27,28)/t16-,17-,22-/m0/s1
InChIKeyDPMDOHRFRZPCRO-HOIFWPIMSA-N
MW488.59 g/mol
LogP0.12
Rot. Bonds7

About N-[(5S)-5-amino-6-[(3R,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-6-oxohexyl]acetamide

N-[(5S)-5-amino-6-[(3R,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-6-oxohexyl]acetamide (PubChem CID 110154471) has the molecular formula C23H36N8O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is N-[(5S)-5-amino-6-[(3R,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-6-oxohexyl]acetamide.

Molecular Properties

Compound NameN-[(5S)-5-amino-6-[(3R,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-6-oxohexyl]acetamide
PubChem CID110154471
Molecular FormulaC23H36N8O4
Molecular Weight488.59 g/mol
Exact Mass488.29
IUPAC NameN-[(5S)-5-amino-6-[(3R,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-6-oxohexyl]acetamide
SMILESCC(=O)NCCCC[C@H](N)C(=O)N1CCC2(CC1)C[C@H](n1cnc3c(N)ncnc31)[C@@](C)(O)CO2
InChIInChI=1S/C23H36N8O4/c1-15(32)26-8-4-3-5-16(24)21(33)30-9-6-23(7-10-30)11-17(22(2,34)12-35-23)31-14-29-18-19(25)27-13-28-20(18)31/h13-14,16-17,34H,3-12,24H2,1-2H3,(H,26,32)(H2,25,27,28)/t16-,17-,22-/m0/s1
InChIKeyDPMDOHRFRZPCRO-HOIFWPIMSA-N
XLogP0.12
TPSA174.51 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-[(5S)-5-amino-6-[(3R,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-6-oxohexyl]acetamide?
The IUPAC name of N-[(5S)-5-amino-6-[(3R,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-6-oxohexyl]acetamide (CID 110154471) is N-[(5S)-5-amino-6-[(3R,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-6-oxohexyl]acetamide.
What is the SMILES notation for N-[(5S)-5-amino-6-[(3R,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-6-oxohexyl]acetamide?
The canonical SMILES for N-[(5S)-5-amino-6-[(3R,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-6-oxohexyl]acetamide is CC(=O)NCCCC[C@H](N)C(=O)N1CCC2(CC1)C[C@H](n1cnc3c(N)ncnc31)[C@@](C)(O)CO2.
What is the InChIKey of N-[(5S)-5-amino-6-[(3R,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-6-oxohexyl]acetamide?
The InChIKey is DPMDOHRFRZPCRO-HOIFWPIMSA-N. The full InChI is InChI=1S/C23H36N8O4/c1-15(32)26-8-4-3-5-16(24)21(33)30-9-6-23(7-10-30)11-17(22(2,34)12-35-23)31-14-29-18-19(25)27-13-28-20(18)31/h13-14,16-17,34H,3-12,24H2,1-2H3,(H,26,32)(H2,25,27,28)/t16-,17-,22-/m0/s1.
What are the key properties of N-[(5S)-5-amino-6-[(3R,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-6-oxohexyl]acetamide?
N-[(5S)-5-amino-6-[(3R,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-6-oxohexyl]acetamide has a molecular weight of 488.59 g/mol, XLogP of 0.12, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-amino-6-[(3R,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-6-oxohexyl]acetamide is sourced from PubChem (CID 110154471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).