[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] N-heptylcarbamate

C17H28N4O7 — CID 137432663

IUPAC[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] N-heptylcarbamate
SMILESCCCCCCCNC(=O)ONc1ccn(C2OC(CO)C(O)C2O)c(=O)n1
InChIInChI=1S/C17H28N4O7/c1-2-3-4-5-6-8-18-17(26)28-20-12-7-9-21(16(25)19-12)15-14(24)13(23)11(10-22)27-15/h7,9,11,13-15,22-24H,2-6,8,10H2,1H3,(H,18,26)(H,19,20,25)
InChIKeyZJRPUCLPDWCNHM-UHFFFAOYSA-N
MW400.43 g/mol
LogP-0.12
Rot. Bonds10

About [[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] N-heptylcarbamate

[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] N-heptylcarbamate (PubChem CID 137432663) has the molecular formula C17H28N4O7 and a molecular weight of 400.43 g/mol. Its IUPAC name is [[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] N-heptylcarbamate.

Molecular Properties

Compound Name[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] N-heptylcarbamate
PubChem CID137432663
Molecular FormulaC17H28N4O7
Molecular Weight400.43 g/mol
Exact Mass400.20
IUPAC Name[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] N-heptylcarbamate
SMILESCCCCCCCNC(=O)ONc1ccn(C2OC(CO)C(O)C2O)c(=O)n1
InChIInChI=1S/C17H28N4O7/c1-2-3-4-5-6-8-18-17(26)28-20-12-7-9-21(16(25)19-12)15-14(24)13(23)11(10-22)27-15/h7,9,11,13-15,22-24H,2-6,8,10H2,1H3,(H,18,26)(H,19,20,25)
InChIKeyZJRPUCLPDWCNHM-UHFFFAOYSA-N
XLogP-0.12
TPSA155.17 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 5-0.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] N-octadecylcarbamate
CID 163770217
[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] nonanoate
CID 121439287
[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] dodecanoate
CID 171378308
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(dodecylamino)pyrimidin-2-one
CID 10454309
pentadecyl N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 13090295
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]decanamide
CID 132572697
N-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octanamide
CID 46832253
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]hexanamide
CID 101114239
N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]nonadecanamide
CID 12851376
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pentanamide
CID 12773994
N-[3-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]propyl]acetamide
CID 70233776
[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] 2-ethyl-2-propan-2-yloxybutanoate
CID 176614552

Frequently Asked Questions

What is the IUPAC name of [[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] N-heptylcarbamate?
The IUPAC name of [[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] N-heptylcarbamate (CID 137432663) is [[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] N-heptylcarbamate.
What is the SMILES notation for [[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] N-heptylcarbamate?
The canonical SMILES for [[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] N-heptylcarbamate is CCCCCCCNC(=O)ONc1ccn(C2OC(CO)C(O)C2O)c(=O)n1.
What is the InChIKey of [[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] N-heptylcarbamate?
The InChIKey is ZJRPUCLPDWCNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O7/c1-2-3-4-5-6-8-18-17(26)28-20-12-7-9-21(16(25)19-12)15-14(24)13(23)11(10-22)27-15/h7,9,11,13-15,22-24H,2-6,8,10H2,1H3,(H,18,26)(H,19,20,25).
What are the key properties of [[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] N-heptylcarbamate?
[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] N-heptylcarbamate has a molecular weight of 400.43 g/mol, XLogP of -0.12, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] N-heptylcarbamate is sourced from PubChem (CID 137432663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).