4-[(2,8-diamino-3-oxooctyl)amino]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

C17H29N5O5 — CID 67943879

IUPAC4-[(2,8-diamino-3-oxooctyl)amino]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNCCCCCC(=O)C(N)CNc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1
InChIInChI=1S/C17H29N5O5/c18-6-3-1-2-4-12(24)11(19)9-20-15-5-7-22(17(26)21-15)16-8-13(25)14(10-23)27-16/h5,7,11,13-14,16,23,25H,1-4,6,8-10,18-19H2,(H,20,21,26)/t11?,13-,14+,16+/m0/s1
InChIKeyOVRSGFNDMYEAGS-QYEAHEDKSA-N
MW383.45 g/mol
LogP-1.29
Rot. Bonds11

About 4-[(2,8-diamino-3-oxooctyl)amino]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

4-[(2,8-diamino-3-oxooctyl)amino]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 67943879) has the molecular formula C17H29N5O5 and a molecular weight of 383.45 g/mol. Its IUPAC name is 4-[(2,8-diamino-3-oxooctyl)amino]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-[(2,8-diamino-3-oxooctyl)amino]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID67943879
Molecular FormulaC17H29N5O5
Molecular Weight383.45 g/mol
Exact Mass383.22
IUPAC Name4-[(2,8-diamino-3-oxooctyl)amino]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNCCCCCC(=O)C(N)CNc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1
InChIInChI=1S/C17H29N5O5/c18-6-3-1-2-4-12(24)11(19)9-20-15-5-7-22(17(26)21-15)16-8-13(25)14(10-23)27-16/h5,7,11,13-14,16,23,25H,1-4,6,8-10,18-19H2,(H,20,21,26)/t11?,13-,14+,16+/m0/s1
InChIKeyOVRSGFNDMYEAGS-QYEAHEDKSA-N
XLogP-1.29
TPSA165.72 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 5-1.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-(6-aminohexylamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 14698388
N-[1-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 7282363
N-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]hexanamide
CID 155602775
3-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]propanenitrile
CID 10779105
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 1223201
4-(15N)azanyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4,1,3-15N2)pyrimidin-2-one
CID 123353107
1-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3-phenylurea
CID 15375899
N-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pyridine-4-carboxamide
CID 10958519
N-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methylbenzamide
CID 18736624
2-trimethylsilylethyl N-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 102072040
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidin-2-one
CID 100999002
4-amino-1-[(5R)-3-[[1-[(4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 143161819

Frequently Asked Questions

What is the IUPAC name of 4-[(2,8-diamino-3-oxooctyl)amino]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-[(2,8-diamino-3-oxooctyl)amino]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 67943879) is 4-[(2,8-diamino-3-oxooctyl)amino]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-[(2,8-diamino-3-oxooctyl)amino]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-[(2,8-diamino-3-oxooctyl)amino]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is NCCCCCC(=O)C(N)CNc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1.
What is the InChIKey of 4-[(2,8-diamino-3-oxooctyl)amino]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is OVRSGFNDMYEAGS-QYEAHEDKSA-N. The full InChI is InChI=1S/C17H29N5O5/c18-6-3-1-2-4-12(24)11(19)9-20-15-5-7-22(17(26)21-15)16-8-13(25)14(10-23)27-16/h5,7,11,13-14,16,23,25H,1-4,6,8-10,18-19H2,(H,20,21,26)/t11?,13-,14+,16+/m0/s1.
What are the key properties of 4-[(2,8-diamino-3-oxooctyl)amino]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-[(2,8-diamino-3-oxooctyl)amino]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 383.45 g/mol, XLogP of -1.29, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,8-diamino-3-oxooctyl)amino]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 67943879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).