CID 102089075

C30H48N6O8P — CID 102089075

IUPAC—
SMILESCC(C)N(C(C)C)P(OCCC#N)O[C@H]1C[C@H](n2cc(/C=C/C(=O)NC3CC(C)(C)N([O])C(C)(C)C3)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C30H48N6O8P/c1-19(2)35(20(3)4)45(42-13-9-12-31)44-23-14-26(43-24(23)18-37)34-17-21(27(39)33-28(34)40)10-11-25(38)32-22-15-29(5,6)36(41)30(7,8)16-22/h10-11,17,19-20,22-24,26,37H,9,13-16,18H2,1-8H3,(H,32,38)(H,33,39,40)/b11-10+/t23-,24+,26+,45?/m0/s1
InChIKeyYMHHNPQDJJTWJW-PVMHJVLFSA-N
MW651.72 g/mol
LogP2.97
Rot. Bonds13

About CID 102089075

CID 102089075 (PubChem CID 102089075) has the molecular formula C30H48N6O8P and a molecular weight of 651.72 g/mol.

Molecular Properties

Compound NameCID 102089075
PubChem CID102089075
Molecular FormulaC30H48N6O8P
Molecular Weight651.72 g/mol
Exact Mass651.33
IUPAC Name—
SMILESCC(C)N(C(C)C)P(OCCC#N)O[C@H]1C[C@H](n2cc(/C=C/C(=O)NC3CC(C)(C)N([O])C(C)(C)C3)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C30H48N6O8P/c1-19(2)35(20(3)4)45(42-13-9-12-31)44-23-14-26(43-24(23)18-37)34-17-21(27(39)33-28(34)40)10-11-25(38)32-22-15-29(5,6)36(41)30(7,8)16-22/h10-11,17,19-20,22-24,26,37H,9,13-16,18H2,1-8H3,(H,32,38)(H,33,39,40)/b11-10+/t23-,24+,26+,45?/m0/s1
InChIKeyYMHHNPQDJJTWJW-PVMHJVLFSA-N
XLogP2.97
TPSA182.05 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.72
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-[[(2S,3R,5R)-2-(bromomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 121290959
3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide
CID 131874224
(E)-3-[1-[(2R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[(7R)-7-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxooctyl]prop-2-enamide;methane
CID 157139085
1-O-[[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 2-O-cyclohexyl oxalate
CID 59685276
3-[[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 68584100
3-[[(2R,3R,5R)-2-(deuteriooxymethyl)-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;tritiomethane
CID 157096399
3-[[di(propan-2-yl)amino]-[[(2S,6R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl]oxy]phosphanyl]oxypropanenitrile
CID 134566919
3-[[di(propan-2-yl)amino]-[(2S,3R,5S)-2-ethyl-5-(5-isocyano-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile;3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropanenitrile;1-[(2S,4R,5S)-5-ethyl-4-hydroxyoxolan-2-yl]-5-isocyanopyrimidine-2,4-dione
CID 158211513
3-[[(2R,3S,5R)-2-(3-diethoxyphosphorylpropyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 178052169
2-[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]ethyl N-[(E)-3-[1-[(2R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamate;2-[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]ethyl N-[2-[2-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyethoxy]ethyl]carbamate;tritiomethane
CID 159623249
[2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 71021999
3-[ethyl-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile
CID 91426328

Frequently Asked Questions

What is the IUPAC name of CID 102089075?
The IUPAC name of CID 102089075 (CID 102089075) is not available.
What is the SMILES notation for CID 102089075?
The canonical SMILES for CID 102089075 is CC(C)N(C(C)C)P(OCCC#N)O[C@H]1C[C@H](n2cc(/C=C/C(=O)NC3CC(C)(C)N([O])C(C)(C)C3)c(=O)[nH]c2=O)O[C@@H]1CO.
What is the InChIKey of CID 102089075?
The InChIKey is YMHHNPQDJJTWJW-PVMHJVLFSA-N. The full InChI is InChI=1S/C30H48N6O8P/c1-19(2)35(20(3)4)45(42-13-9-12-31)44-23-14-26(43-24(23)18-37)34-17-21(27(39)33-28(34)40)10-11-25(38)32-22-15-29(5,6)36(41)30(7,8)16-22/h10-11,17,19-20,22-24,26,37H,9,13-16,18H2,1-8H3,(H,32,38)(H,33,39,40)/b11-10+/t23-,24+,26+,45?/m0/s1.
What are the key properties of CID 102089075?
CID 102089075 has a molecular weight of 651.72 g/mol, XLogP of 2.97, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102089075 is sourced from PubChem (CID 102089075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).