tert-butyl N-[9-[(E)-4-di(propan-2-yloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C26H42N5O9P — CID 10348554

IUPACtert-butyl N-[9-[(E)-4-di(propan-2-yloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2c1ncn2OCC/C=C/P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C26H42N5O9P/c1-17(2)39-41(34,40-18(3)4)15-13-12-14-36-30-16-27-19-20(30)28-22(29-21(19)35-11)31(23(32)37-25(5,6)7)24(33)38-26(8,9)10/h13,15-18H,12,14H2,1-11H3/b15-13+
InChIKeyVXCCHOFQPZIDEE-FYWRMAATSA-N
MW599.62 g/mol
LogP5.89
Rot. Bonds11

About tert-butyl N-[9-[(E)-4-di(propan-2-yloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[9-[(E)-4-di(propan-2-yloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 10348554) has the molecular formula C26H42N5O9P and a molecular weight of 599.62 g/mol. Its IUPAC name is tert-butyl N-[9-[(E)-4-di(propan-2-yloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[9-[(E)-4-di(propan-2-yloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID10348554
Molecular FormulaC26H42N5O9P
Molecular Weight599.62 g/mol
Exact Mass599.27
IUPAC Nametert-butyl N-[9-[(E)-4-di(propan-2-yloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2c1ncn2OCC/C=C/P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C26H42N5O9P/c1-17(2)39-41(34,40-18(3)4)15-13-12-14-36-30-16-27-19-20(30)28-22(29-21(19)35-11)31(23(32)37-25(5,6)7)24(33)38-26(8,9)10/h13,15-18H,12,14H2,1-11H3/b15-13+
InChIKeyVXCCHOFQPZIDEE-FYWRMAATSA-N
XLogP5.89
TPSA153.43 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500599.62
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-[(E)-4-di(propan-2-yloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[9-[(E)-4-di(propan-2-yloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 10348554) is tert-butyl N-[9-[(E)-4-di(propan-2-yloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[9-[(E)-4-di(propan-2-yloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[9-[(E)-4-di(propan-2-yloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2c1ncn2OCC/C=C/P(=O)(OC(C)C)OC(C)C.
What is the InChIKey of tert-butyl N-[9-[(E)-4-di(propan-2-yloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is VXCCHOFQPZIDEE-FYWRMAATSA-N. The full InChI is InChI=1S/C26H42N5O9P/c1-17(2)39-41(34,40-18(3)4)15-13-12-14-36-30-16-27-19-20(30)28-22(29-21(19)35-11)31(23(32)37-25(5,6)7)24(33)38-26(8,9)10/h13,15-18H,12,14H2,1-11H3/b15-13+.
What are the key properties of tert-butyl N-[9-[(E)-4-di(propan-2-yloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[9-[(E)-4-di(propan-2-yloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 599.62 g/mol, XLogP of 5.89, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[9-[(E)-4-di(propan-2-yloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 10348554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).