CID 10816251

C22H32N3O5 — CID 10816251

IUPAC—
SMILESCC(C)CNc1ccn([C@@H]2O[C@H](CO)[C@@H](OCCCC[C]3[CH][CH][CH][CH]3)[C@H]2O)c(=O)n1
InChIInChI=1S/C22H32N3O5/c1-15(2)13-23-18-10-11-25(22(28)24-18)21-19(27)20(17(14-26)30-21)29-12-6-5-9-16-7-3-4-8-16/h3-4,7-8,10-11,15,17,19-21,26-27H,5-6,9,12-14H2,1-2H3,(H,23,24,28)/t17-,19-,20-,21-/m1/s1
InChIKeyWCMSNOQFKJNACX-CWJKEVGVSA-N
MW418.51 g/mol
LogP1.52
Rot. Bonds11

About CID 10816251

CID 10816251 (PubChem CID 10816251) has the molecular formula C22H32N3O5 and a molecular weight of 418.51 g/mol.

Molecular Properties

Compound NameCID 10816251
PubChem CID10816251
Molecular FormulaC22H32N3O5
Molecular Weight418.51 g/mol
Exact Mass418.23
IUPAC Name—
SMILESCC(C)CNc1ccn([C@@H]2O[C@H](CO)[C@@H](OCCCC[C]3[CH][CH][CH][CH]3)[C@H]2O)c(=O)n1
InChIInChI=1S/C22H32N3O5/c1-15(2)13-23-18-10-11-25(22(28)24-18)21-19(27)20(17(14-26)30-21)29-12-6-5-9-16-7-3-4-8-16/h3-4,7-8,10-11,15,17,19-21,26-27H,5-6,9,12-14H2,1-2H3,(H,23,24,28)/t17-,19-,20-,21-/m1/s1
InChIKeyWCMSNOQFKJNACX-CWJKEVGVSA-N
XLogP1.52
TPSA105.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 10743429
CID 10743429
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(prop-2-ynylamino)pyrimidin-2-one
CID 158523456
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
CID 10653651
CID 10653651
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 59035000
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,4S,5S,6R)-3,4-difluoro-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one
CID 174025289
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(2-phenylethylamino)pyrimidin-2-one
CID 22838636
[(2R,3R,4R,5R)-2-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-5-(hydroxymethyl)-4-propan-2-yloxycarbonyloxyoxolan-3-yl] propan-2-yl carbonate
CID 172874291
tert-butyl N-[(2S)-1-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamate
CID 54237834
methyl 16-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyhexadecanoate
CID 169033931

Frequently Asked Questions

What is the IUPAC name of CID 10816251?
The IUPAC name of CID 10816251 (CID 10816251) is not available.
What is the SMILES notation for CID 10816251?
The canonical SMILES for CID 10816251 is CC(C)CNc1ccn([C@@H]2O[C@H](CO)[C@@H](OCCCC[C]3[CH][CH][CH][CH]3)[C@H]2O)c(=O)n1.
What is the InChIKey of CID 10816251?
The InChIKey is WCMSNOQFKJNACX-CWJKEVGVSA-N. The full InChI is InChI=1S/C22H32N3O5/c1-15(2)13-23-18-10-11-25(22(28)24-18)21-19(27)20(17(14-26)30-21)29-12-6-5-9-16-7-3-4-8-16/h3-4,7-8,10-11,15,17,19-21,26-27H,5-6,9,12-14H2,1-2H3,(H,23,24,28)/t17-,19-,20-,21-/m1/s1.
What are the key properties of CID 10816251?
CID 10816251 has a molecular weight of 418.51 g/mol, XLogP of 1.52, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10816251 is sourced from PubChem (CID 10816251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).