[[(2R)-2-[(1R)-1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]-2-fluorohex-4-ynoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

C24H34FN4O11P — CID 139537780

IUPAC[[(2R)-2-[(1R)-1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]-2-fluorohex-4-ynoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCC#CC[C@@](F)(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)O[C@H](C)n1ccc2c(N)ncnc21
InChIInChI=1S/C24H34FN4O11P/c1-7-8-10-24(25,40-18(6)29-11-9-19-20(26)27-13-28-21(19)29)12-35-41(32,36-14-33-22(30)38-16(2)3)37-15-34-23(31)39-17(4)5/h9,11,13,16-18H,10,12,14-15H2,1-6H3,(H2,26,27,28)/t18-,24+/m1/s1
InChIKeyZBXOEYSCQXPONL-KOSHJBKYSA-N
MW604.53 g/mol
LogP4.82
Rot. Bonds15

About [[(2R)-2-[(1R)-1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]-2-fluorohex-4-ynoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

[[(2R)-2-[(1R)-1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]-2-fluorohex-4-ynoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 139537780) has the molecular formula C24H34FN4O11P and a molecular weight of 604.53 g/mol. Its IUPAC name is [[(2R)-2-[(1R)-1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]-2-fluorohex-4-ynoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[[(2R)-2-[(1R)-1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]-2-fluorohex-4-ynoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
PubChem CID139537780
Molecular FormulaC24H34FN4O11P
Molecular Weight604.53 g/mol
Exact Mass604.19
IUPAC Name[[(2R)-2-[(1R)-1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]-2-fluorohex-4-ynoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCC#CC[C@@](F)(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)O[C@H](C)n1ccc2c(N)ncnc21
InChIInChI=1S/C24H34FN4O11P/c1-7-8-10-24(25,40-18(6)29-11-9-19-20(26)27-13-28-21(19)29)12-35-41(32,36-14-33-22(30)38-16(2)3)37-15-34-23(31)39-17(4)5/h9,11,13,16-18H,10,12,14-15H2,1-6H3,(H2,26,27,28)/t18-,24+/m1/s1
InChIKeyZBXOEYSCQXPONL-KOSHJBKYSA-N
XLogP4.82
TPSA181.78 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.53
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(2R)-2-[(1R)-1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]-2-fluorohex-4-ynoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The IUPAC name of [[(2R)-2-[(1R)-1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]-2-fluorohex-4-ynoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (CID 139537780) is [[(2R)-2-[(1R)-1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]-2-fluorohex-4-ynoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.
What is the SMILES notation for [[(2R)-2-[(1R)-1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]-2-fluorohex-4-ynoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The canonical SMILES for [[(2R)-2-[(1R)-1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]-2-fluorohex-4-ynoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is CC#CC[C@@](F)(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)O[C@H](C)n1ccc2c(N)ncnc21.
What is the InChIKey of [[(2R)-2-[(1R)-1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]-2-fluorohex-4-ynoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The InChIKey is ZBXOEYSCQXPONL-KOSHJBKYSA-N. The full InChI is InChI=1S/C24H34FN4O11P/c1-7-8-10-24(25,40-18(6)29-11-9-19-20(26)27-13-28-21(19)29)12-35-41(32,36-14-33-22(30)38-16(2)3)37-15-34-23(31)39-17(4)5/h9,11,13,16-18H,10,12,14-15H2,1-6H3,(H2,26,27,28)/t18-,24+/m1/s1.
What are the key properties of [[(2R)-2-[(1R)-1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]-2-fluorohex-4-ynoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
[[(2R)-2-[(1R)-1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]-2-fluorohex-4-ynoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 604.53 g/mol, XLogP of 4.82, 15 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R)-2-[(1R)-1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]-2-fluorohex-4-ynoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 139537780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).