2-cyanoethyl [(2R,3R,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-(3,4,5-trimethyl-2-propan-2-ylheptan-3-yl)oxyethyl phosphate

C30H48N3O9P — CID 130346696

IUPAC2-cyanoethyl [(2R,3R,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-(3,4,5-trimethyl-2-propan-2-ylheptan-3-yl)oxyethyl phosphate
SMILESCC#Cc1cn([C@H]2C[C@@H](OP(=O)(OCCC#N)OCCOC(C)(C(C)C(C)C)C(C)C(C)CC)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C30H48N3O9P/c1-9-12-24-18-33(29(36)32-28(24)35)27-17-25(26(19-34)41-27)42-43(37,39-14-11-13-31)40-16-15-38-30(8,22(6)20(3)4)23(7)21(5)10-2/h18,20-23,25-27,34H,10-11,14-17,19H2,1-8H3,(H,32,35,36)/t21?,22?,23?,25-,26-,27-,30?,43?/m1/s1
InChIKeyUVITYTCBLWTSFQ-UGRZLUTQSA-N
MW625.70 g/mol
LogP4.38
Rot. Bonds17

About 2-cyanoethyl [(2R,3R,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-(3,4,5-trimethyl-2-propan-2-ylheptan-3-yl)oxyethyl phosphate

2-cyanoethyl [(2R,3R,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-(3,4,5-trimethyl-2-propan-2-ylheptan-3-yl)oxyethyl phosphate (PubChem CID 130346696) has the molecular formula C30H48N3O9P and a molecular weight of 625.70 g/mol. Its IUPAC name is 2-cyanoethyl [(2R,3R,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-(3,4,5-trimethyl-2-propan-2-ylheptan-3-yl)oxyethyl phosphate.

Molecular Properties

Compound Name2-cyanoethyl [(2R,3R,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-(3,4,5-trimethyl-2-propan-2-ylheptan-3-yl)oxyethyl phosphate
PubChem CID130346696
Molecular FormulaC30H48N3O9P
Molecular Weight625.70 g/mol
Exact Mass625.31
IUPAC Name2-cyanoethyl [(2R,3R,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-(3,4,5-trimethyl-2-propan-2-ylheptan-3-yl)oxyethyl phosphate
SMILESCC#Cc1cn([C@H]2C[C@@H](OP(=O)(OCCC#N)OCCOC(C)(C(C)C(C)C)C(C)C(C)CC)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C30H48N3O9P/c1-9-12-24-18-33(29(36)32-28(24)35)27-17-25(26(19-34)41-27)42-43(37,39-14-11-13-31)40-16-15-38-30(8,22(6)20(3)4)23(7)21(5)10-2/h18,20-23,25-27,34H,10-11,14-17,19H2,1-8H3,(H,32,35,36)/t21?,22?,23?,25-,26-,27-,30?,43?/m1/s1
InChIKeyUVITYTCBLWTSFQ-UGRZLUTQSA-N
XLogP4.38
TPSA162.10 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.70
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-cyanoethyl [(2R,3R,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-(3,4,5-trimethyl-2-propan-2-ylheptan-3-yl)oxyethyl phosphate with MolForge

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Related Compounds

3-[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropanenitrile
CID 69164526
[3-[2-cyanoethoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 46864855
3-[ethyl-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile
CID 91426328
[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
CID 5463
4-O-[2-[2-cyanoethoxy-[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxyethyl] 1-O-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl] butanedioate
CID 156662957
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pent-1-ynylpyrimidine-2,4-dione;phosphoric acid
CID 173312179
[(2R,3S,5R)-3-[(2,2-dicyano-3-hydroxypropoxy)-(2-methoxyethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 11060856
[(2S,3S,5S)-3-[(4-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-chlorophenyl) [(2R,3R,5R)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] phosphate
CID 137167816
13-[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxytridecyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
CID 102303042
[8-[2-cyanoethoxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxy-4-methyl-5-oxo-12-oxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,7-dien-10-yl] 4-oxo-4-(propylamino)butanoate
CID 170035865
[5-[2,4-dioxo-5-[(E)-prop-1-enyl]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl pentyl phosphate
CID 163990096
[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] octyl hydrogen phosphate
CID 102192256

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl [(2R,3R,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-(3,4,5-trimethyl-2-propan-2-ylheptan-3-yl)oxyethyl phosphate?
The IUPAC name of 2-cyanoethyl [(2R,3R,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-(3,4,5-trimethyl-2-propan-2-ylheptan-3-yl)oxyethyl phosphate (CID 130346696) is 2-cyanoethyl [(2R,3R,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-(3,4,5-trimethyl-2-propan-2-ylheptan-3-yl)oxyethyl phosphate.
What is the SMILES notation for 2-cyanoethyl [(2R,3R,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-(3,4,5-trimethyl-2-propan-2-ylheptan-3-yl)oxyethyl phosphate?
The canonical SMILES for 2-cyanoethyl [(2R,3R,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-(3,4,5-trimethyl-2-propan-2-ylheptan-3-yl)oxyethyl phosphate is CC#Cc1cn([C@H]2C[C@@H](OP(=O)(OCCC#N)OCCOC(C)(C(C)C(C)C)C(C)C(C)CC)[C@@H](CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of 2-cyanoethyl [(2R,3R,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-(3,4,5-trimethyl-2-propan-2-ylheptan-3-yl)oxyethyl phosphate?
The InChIKey is UVITYTCBLWTSFQ-UGRZLUTQSA-N. The full InChI is InChI=1S/C30H48N3O9P/c1-9-12-24-18-33(29(36)32-28(24)35)27-17-25(26(19-34)41-27)42-43(37,39-14-11-13-31)40-16-15-38-30(8,22(6)20(3)4)23(7)21(5)10-2/h18,20-23,25-27,34H,10-11,14-17,19H2,1-8H3,(H,32,35,36)/t21?,22?,23?,25-,26-,27-,30?,43?/m1/s1.
What are the key properties of 2-cyanoethyl [(2R,3R,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-(3,4,5-trimethyl-2-propan-2-ylheptan-3-yl)oxyethyl phosphate?
2-cyanoethyl [(2R,3R,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-(3,4,5-trimethyl-2-propan-2-ylheptan-3-yl)oxyethyl phosphate has a molecular weight of 625.70 g/mol, XLogP of 4.38, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl [(2R,3R,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-(3,4,5-trimethyl-2-propan-2-ylheptan-3-yl)oxyethyl phosphate is sourced from PubChem (CID 130346696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).