butan-2-yl-[1-[(2R,4S,5S)-5-[2,4-dioxo-1-[(1-propan-2-yltriazol-4-yl)methyl]pyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxyphosphinic acid

C23H38N5O8P — CID 118004851

IUPACbutan-2-yl-[1-[(2R,4S,5S)-5-[2,4-dioxo-1-[(1-propan-2-yltriazol-4-yl)methyl]pyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxyphosphinic acid
SMILESCCC(C)P(=O)(O)OC(C)(CC)C[C@H]1O[C@@H](c2cn(Cc3cn(C(C)C)nn3)c(=O)[nH]c2=O)[C@@H](O)C1O
InChIInChI=1S/C23H38N5O8P/c1-7-14(5)37(33,34)36-23(6,8-2)9-17-18(29)19(30)20(35-17)16-12-27(22(32)24-21(16)31)10-15-11-28(13(3)4)26-25-15/h11-14,17-20,29-30H,7-10H2,1-6H3,(H,33,34)(H,24,31,32)/t14?,17-,18?,19+,20+,23?/m1/s1
InChIKeyVTJWWWNEBJBULU-QJLAOKQTSA-N
MW543.56 g/mol
LogP1.48
Rot. Bonds11

About butan-2-yl-[1-[(2R,4S,5S)-5-[2,4-dioxo-1-[(1-propan-2-yltriazol-4-yl)methyl]pyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxyphosphinic acid

butan-2-yl-[1-[(2R,4S,5S)-5-[2,4-dioxo-1-[(1-propan-2-yltriazol-4-yl)methyl]pyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxyphosphinic acid (PubChem CID 118004851) has the molecular formula C23H38N5O8P and a molecular weight of 543.56 g/mol. Its IUPAC name is butan-2-yl-[1-[(2R,4S,5S)-5-[2,4-dioxo-1-[(1-propan-2-yltriazol-4-yl)methyl]pyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxyphosphinic acid.

Molecular Properties

Compound Namebutan-2-yl-[1-[(2R,4S,5S)-5-[2,4-dioxo-1-[(1-propan-2-yltriazol-4-yl)methyl]pyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxyphosphinic acid
PubChem CID118004851
Molecular FormulaC23H38N5O8P
Molecular Weight543.56 g/mol
Exact Mass543.25
IUPAC Namebutan-2-yl-[1-[(2R,4S,5S)-5-[2,4-dioxo-1-[(1-propan-2-yltriazol-4-yl)methyl]pyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxyphosphinic acid
SMILESCCC(C)P(=O)(O)OC(C)(CC)C[C@H]1O[C@@H](c2cn(Cc3cn(C(C)C)nn3)c(=O)[nH]c2=O)[C@@H](O)C1O
InChIInChI=1S/C23H38N5O8P/c1-7-14(5)37(33,34)36-23(6,8-2)9-17-18(29)19(30)20(35-17)16-12-27(22(32)24-21(16)31)10-15-11-28(13(3)4)26-25-15/h11-14,17-20,29-30H,7-10H2,1-6H3,(H,33,34)(H,24,31,32)/t14?,17-,18?,19+,20+,23?/m1/s1
InChIKeyVTJWWWNEBJBULU-QJLAOKQTSA-N
XLogP1.48
TPSA181.79 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.56
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze butan-2-yl-[1-[(2R,4S,5S)-5-[2,4-dioxo-1-[(1-propan-2-yltriazol-4-yl)methyl]pyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxyphosphinic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl-[1-[(2R,4S,5S)-5-[2,4-dioxo-1-[(1-propan-2-yltriazol-4-yl)methyl]pyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxyphosphinic acid?
The IUPAC name of butan-2-yl-[1-[(2R,4S,5S)-5-[2,4-dioxo-1-[(1-propan-2-yltriazol-4-yl)methyl]pyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxyphosphinic acid (CID 118004851) is butan-2-yl-[1-[(2R,4S,5S)-5-[2,4-dioxo-1-[(1-propan-2-yltriazol-4-yl)methyl]pyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxyphosphinic acid.
What is the SMILES notation for butan-2-yl-[1-[(2R,4S,5S)-5-[2,4-dioxo-1-[(1-propan-2-yltriazol-4-yl)methyl]pyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxyphosphinic acid?
The canonical SMILES for butan-2-yl-[1-[(2R,4S,5S)-5-[2,4-dioxo-1-[(1-propan-2-yltriazol-4-yl)methyl]pyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxyphosphinic acid is CCC(C)P(=O)(O)OC(C)(CC)C[C@H]1O[C@@H](c2cn(Cc3cn(C(C)C)nn3)c(=O)[nH]c2=O)[C@@H](O)C1O.
What is the InChIKey of butan-2-yl-[1-[(2R,4S,5S)-5-[2,4-dioxo-1-[(1-propan-2-yltriazol-4-yl)methyl]pyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxyphosphinic acid?
The InChIKey is VTJWWWNEBJBULU-QJLAOKQTSA-N. The full InChI is InChI=1S/C23H38N5O8P/c1-7-14(5)37(33,34)36-23(6,8-2)9-17-18(29)19(30)20(35-17)16-12-27(22(32)24-21(16)31)10-15-11-28(13(3)4)26-25-15/h11-14,17-20,29-30H,7-10H2,1-6H3,(H,33,34)(H,24,31,32)/t14?,17-,18?,19+,20+,23?/m1/s1.
What are the key properties of butan-2-yl-[1-[(2R,4S,5S)-5-[2,4-dioxo-1-[(1-propan-2-yltriazol-4-yl)methyl]pyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxyphosphinic acid?
butan-2-yl-[1-[(2R,4S,5S)-5-[2,4-dioxo-1-[(1-propan-2-yltriazol-4-yl)methyl]pyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxyphosphinic acid has a molecular weight of 543.56 g/mol, XLogP of 1.48, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl-[1-[(2R,4S,5S)-5-[2,4-dioxo-1-[(1-propan-2-yltriazol-4-yl)methyl]pyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxyphosphinic acid is sourced from PubChem (CID 118004851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).