3-[[di(propan-2-yl)amino]-[ethyl(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[(1R)-1-[(E,2R)-1-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-[methoxy(methyl)phosphoryl]but-3-en-2-yl]oxy-2-(2-methoxyethoxy)ethyl]pyrimidine-2,4-dione;1-[(1R)-1-[(E,2R)-1-hydroxy-4-[methoxy(methyl)phosphoryl]but-3-en-2-yl]oxy-2-(2-methoxyethoxy)ethyl]pyrimidine-2,4-dione

C53H97N9O18P4 — CID 159086466

IUPAC3-[[di(propan-2-yl)amino]-[ethyl(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[(1R)-1-[(E,2R)-1-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-[methoxy(methyl)phosphoryl]but-3-en-2-yl]oxy-2-(2-methoxyethoxy)ethyl]pyrimidine-2,4-dione;1-[(1R)-1-[(E,2R)-1-hydroxy-4-[methoxy(methyl)phosphoryl]but-3-en-2-yl]oxy-2-(2-methoxyethoxy)ethyl]pyrimidine-2,4-dione
SMILESCCN(C(C)C)P(OCCC#N)N(C(C)C)C(C)C.COCCOC[C@@H](O[C@H](/C=C/P(C)(=O)OC)CO)n1ccc(=O)[nH]c1=O.[C-]#[N+]CCOP(OC[C@@H](/C=C/P(C)(=O)OC)O[C@H](COCCOC)n1ccc(=O)[nH]c1=O)N(C(C)C)C(C)C
InChIInChI=1S/C24H42N4O9P2.C15H25N2O8P.C14H30N3OP/c1-19(2)28(20(3)4)38(35-13-11-25-5)36-17-21(10-16-39(8,31)33-7)37-23(18-34-15-14-32-6)27-12-9-22(29)26-24(27)30;1-22-7-8-24-11-14(17-6-4-13(19)16-15(17)20)25-12(10-18)5-9-26(3,21)23-2;1-8-16(12(2)3)19(18-11-9-10-15)17(13(4)5)14(6)7/h9-10,12,16,19-21,23H,11,13-15,17-18H2,1-4,6-8H3,(H,26,29,30);4-6,9,12,14,18H,7-8,10-11H2,1-3H3,(H,16,19,20);12-14H,8-9,11H2,1-7H3/b16-10+;9-5+;/t21-,23-,38?,39?;12-,14-,26?;/m11./s1
InChIKeyKBMQSFKFRIKHSN-KRVFXWNDSA-N
MW1272.30 g/mol
LogP7.59
Rot. Bonds41

About 3-[[di(propan-2-yl)amino]-[ethyl(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[(1R)-1-[(E,2R)-1-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-[methoxy(methyl)phosphoryl]but-3-en-2-yl]oxy-2-(2-methoxyethoxy)ethyl]pyrimidine-2,4-dione;1-[(1R)-1-[(E,2R)-1-hydroxy-4-[methoxy(methyl)phosphoryl]but-3-en-2-yl]oxy-2-(2-methoxyethoxy)ethyl]pyrimidine-2,4-dione

3-[[di(propan-2-yl)amino]-[ethyl(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[(1R)-1-[(E,2R)-1-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-[methoxy(methyl)phosphoryl]but-3-en-2-yl]oxy-2-(2-methoxyethoxy)ethyl]pyrimidine-2,4-dione;1-[(1R)-1-[(E,2R)-1-hydroxy-4-[methoxy(methyl)phosphoryl]but-3-en-2-yl]oxy-2-(2-methoxyethoxy)ethyl]pyrimidine-2,4-dione (PubChem CID 159086466) has the molecular formula C53H97N9O18P4 and a molecular weight of 1272.30 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-[ethyl(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[(1R)-1-[(E,2R)-1-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-[methoxy(methyl)phosphoryl]but-3-en-2-yl]oxy-2-(2-methoxyethoxy)ethyl]pyrimidine-2,4-dione;1-[(1R)-1-[(E,2R)-1-hydroxy-4-[methoxy(methyl)phosphoryl]but-3-en-2-yl]oxy-2-(2-methoxyethoxy)ethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[di(propan-2-yl)amino]-[ethyl(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[(1R)-1-[(E,2R)-1-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-[methoxy(methyl)phosphoryl]but-3-en-2-yl]oxy-2-(2-methoxyethoxy)ethyl]pyrimidine-2,4-dione;1-[(1R)-1-[(E,2R)-1-hydroxy-4-[methoxy(methyl)phosphoryl]but-3-en-2-yl]oxy-2-(2-methoxyethoxy)ethyl]pyrimidine-2,4-dione
PubChem CID159086466
Molecular FormulaC53H97N9O18P4
Molecular Weight1272.30 g/mol
Exact Mass1271.59
IUPAC Name3-[[di(propan-2-yl)amino]-[ethyl(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[(1R)-1-[(E,2R)-1-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-[methoxy(methyl)phosphoryl]but-3-en-2-yl]oxy-2-(2-methoxyethoxy)ethyl]pyrimidine-2,4-dione;1-[(1R)-1-[(E,2R)-1-hydroxy-4-[methoxy(methyl)phosphoryl]but-3-en-2-yl]oxy-2-(2-methoxyethoxy)ethyl]pyrimidine-2,4-dione
SMILESCCN(C(C)C)P(OCCC#N)N(C(C)C)C(C)C.COCCOC[C@@H](O[C@H](/C=C/P(C)(=O)OC)CO)n1ccc(=O)[nH]c1=O.[C-]#[N+]CCOP(OC[C@@H](/C=C/P(C)(=O)OC)O[C@H](COCCOC)n1ccc(=O)[nH]c1=O)N(C(C)C)C(C)C
InChIInChI=1S/C24H42N4O9P2.C15H25N2O8P.C14H30N3OP/c1-19(2)28(20(3)4)38(35-13-11-25-5)36-17-21(10-16-39(8,31)33-7)37-23(18-34-15-14-32-6)27-12-9-22(29)26-24(27)30;1-22-7-8-24-11-14(17-6-4-13(19)16-15(17)20)25-12(10-18)5-9-26(3,21)23-2;1-8-16(12(2)3)19(18-11-9-10-15)17(13(4)5)14(6)7/h9-10,12,16,19-21,23H,11,13-15,17-18H2,1-4,6-8H3,(H,26,29,30);4-6,9,12,14,18H,7-8,10-11H2,1-3H3,(H,16,19,20);12-14H,8-9,11H2,1-7H3/b16-10+;9-5+;/t21-,23-,38?,39?;12-,14-,26?;/m11./s1
InChIKeyKBMQSFKFRIKHSN-KRVFXWNDSA-N
XLogP7.59
TPSA303.49 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds41
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001272.30
LogP ≤ 57.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[di(propan-2-yl)amino]-[ethyl(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[(1R)-1-[(E,2R)-1-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-[methoxy(methyl)phosphoryl]but-3-en-2-yl]oxy-2-(2-methoxyethoxy)ethyl]pyrimidine-2,4-dione;1-[(1R)-1-[(E,2R)-1-hydroxy-4-[methoxy(methyl)phosphoryl]but-3-en-2-yl]oxy-2-(2-methoxyethoxy)ethyl]pyrimidine-2,4-dione?
The IUPAC name of 3-[[di(propan-2-yl)amino]-[ethyl(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[(1R)-1-[(E,2R)-1-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-[methoxy(methyl)phosphoryl]but-3-en-2-yl]oxy-2-(2-methoxyethoxy)ethyl]pyrimidine-2,4-dione;1-[(1R)-1-[(E,2R)-1-hydroxy-4-[methoxy(methyl)phosphoryl]but-3-en-2-yl]oxy-2-(2-methoxyethoxy)ethyl]pyrimidine-2,4-dione (CID 159086466) is 3-[[di(propan-2-yl)amino]-[ethyl(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[(1R)-1-[(E,2R)-1-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-[methoxy(methyl)phosphoryl]but-3-en-2-yl]oxy-2-(2-methoxyethoxy)ethyl]pyrimidine-2,4-dione;1-[(1R)-1-[(E,2R)-1-hydroxy-4-[methoxy(methyl)phosphoryl]but-3-en-2-yl]oxy-2-(2-methoxyethoxy)ethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[[di(propan-2-yl)amino]-[ethyl(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[(1R)-1-[(E,2R)-1-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-[methoxy(methyl)phosphoryl]but-3-en-2-yl]oxy-2-(2-methoxyethoxy)ethyl]pyrimidine-2,4-dione;1-[(1R)-1-[(E,2R)-1-hydroxy-4-[methoxy(methyl)phosphoryl]but-3-en-2-yl]oxy-2-(2-methoxyethoxy)ethyl]pyrimidine-2,4-dione?
The canonical SMILES for 3-[[di(propan-2-yl)amino]-[ethyl(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[(1R)-1-[(E,2R)-1-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-[methoxy(methyl)phosphoryl]but-3-en-2-yl]oxy-2-(2-methoxyethoxy)ethyl]pyrimidine-2,4-dione;1-[(1R)-1-[(E,2R)-1-hydroxy-4-[methoxy(methyl)phosphoryl]but-3-en-2-yl]oxy-2-(2-methoxyethoxy)ethyl]pyrimidine-2,4-dione is CCN(C(C)C)P(OCCC#N)N(C(C)C)C(C)C.COCCOC[C@@H](O[C@H](/C=C/P(C)(=O)OC)CO)n1ccc(=O)[nH]c1=O.[C-]#[N+]CCOP(OC[C@@H](/C=C/P(C)(=O)OC)O[C@H](COCCOC)n1ccc(=O)[nH]c1=O)N(C(C)C)C(C)C.
What is the InChIKey of 3-[[di(propan-2-yl)amino]-[ethyl(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[(1R)-1-[(E,2R)-1-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-[methoxy(methyl)phosphoryl]but-3-en-2-yl]oxy-2-(2-methoxyethoxy)ethyl]pyrimidine-2,4-dione;1-[(1R)-1-[(E,2R)-1-hydroxy-4-[methoxy(methyl)phosphoryl]but-3-en-2-yl]oxy-2-(2-methoxyethoxy)ethyl]pyrimidine-2,4-dione?
The InChIKey is KBMQSFKFRIKHSN-KRVFXWNDSA-N. The full InChI is InChI=1S/C24H42N4O9P2.C15H25N2O8P.C14H30N3OP/c1-19(2)28(20(3)4)38(35-13-11-25-5)36-17-21(10-16-39(8,31)33-7)37-23(18-34-15-14-32-6)27-12-9-22(29)26-24(27)30;1-22-7-8-24-11-14(17-6-4-13(19)16-15(17)20)25-12(10-18)5-9-26(3,21)23-2;1-8-16(12(2)3)19(18-11-9-10-15)17(13(4)5)14(6)7/h9-10,12,16,19-21,23H,11,13-15,17-18H2,1-4,6-8H3,(H,26,29,30);4-6,9,12,14,18H,7-8,10-11H2,1-3H3,(H,16,19,20);12-14H,8-9,11H2,1-7H3/b16-10+;9-5+;/t21-,23-,38?,39?;12-,14-,26?;/m11./s1.
What are the key properties of 3-[[di(propan-2-yl)amino]-[ethyl(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[(1R)-1-[(E,2R)-1-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-[methoxy(methyl)phosphoryl]but-3-en-2-yl]oxy-2-(2-methoxyethoxy)ethyl]pyrimidine-2,4-dione;1-[(1R)-1-[(E,2R)-1-hydroxy-4-[methoxy(methyl)phosphoryl]but-3-en-2-yl]oxy-2-(2-methoxyethoxy)ethyl]pyrimidine-2,4-dione?
3-[[di(propan-2-yl)amino]-[ethyl(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[(1R)-1-[(E,2R)-1-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-[methoxy(methyl)phosphoryl]but-3-en-2-yl]oxy-2-(2-methoxyethoxy)ethyl]pyrimidine-2,4-dione;1-[(1R)-1-[(E,2R)-1-hydroxy-4-[methoxy(methyl)phosphoryl]but-3-en-2-yl]oxy-2-(2-methoxyethoxy)ethyl]pyrimidine-2,4-dione has a molecular weight of 1272.30 g/mol, XLogP of 7.59, 41 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[di(propan-2-yl)amino]-[ethyl(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[(1R)-1-[(E,2R)-1-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-[methoxy(methyl)phosphoryl]but-3-en-2-yl]oxy-2-(2-methoxyethoxy)ethyl]pyrimidine-2,4-dione;1-[(1R)-1-[(E,2R)-1-hydroxy-4-[methoxy(methyl)phosphoryl]but-3-en-2-yl]oxy-2-(2-methoxyethoxy)ethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 159086466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).