[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-propan-2-yloxycarbonyloxyethyl)phosphoryl]oxymethyl propan-2-yl carbonate;(E)-but-2-enedioic acid

C24H36N5O13P — CID 155924336

IUPAC[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-propan-2-yloxycarbonyloxyethyl)phosphoryl]oxymethyl propan-2-yl carbonate;(E)-but-2-enedioic acid
SMILESCC(C)OC(=O)OCCP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H32N5O9P.C4H4O4/c1-13(2)33-19(26)29-6-7-35(28,32-11-30-20(27)34-14(3)4)12-31-15(5)8-25-10-24-16-17(21)22-9-23-18(16)25;5-3(6)1-2-4(7)8/h9-10,13-15H,6-8,11-12H2,1-5H3,(H2,21,22,23);1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-,35?;/m1./s1
InChIKeyKUVYIMZKKANQJH-NUAPJZNESA-N
MW633.55 g/mol
LogP2.86
Rot. Bonds15

About [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-propan-2-yloxycarbonyloxyethyl)phosphoryl]oxymethyl propan-2-yl carbonate;(E)-but-2-enedioic acid

[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-propan-2-yloxycarbonyloxyethyl)phosphoryl]oxymethyl propan-2-yl carbonate;(E)-but-2-enedioic acid (PubChem CID 155924336) has the molecular formula C24H36N5O13P and a molecular weight of 633.55 g/mol. Its IUPAC name is [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-propan-2-yloxycarbonyloxyethyl)phosphoryl]oxymethyl propan-2-yl carbonate;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-propan-2-yloxycarbonyloxyethyl)phosphoryl]oxymethyl propan-2-yl carbonate;(E)-but-2-enedioic acid
PubChem CID155924336
Molecular FormulaC24H36N5O13P
Molecular Weight633.55 g/mol
Exact Mass633.20
IUPAC Name[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-propan-2-yloxycarbonyloxyethyl)phosphoryl]oxymethyl propan-2-yl carbonate;(E)-but-2-enedioic acid
SMILESCC(C)OC(=O)OCCP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H32N5O9P.C4H4O4/c1-13(2)33-19(26)29-6-7-35(28,32-11-30-20(27)34-14(3)4)12-31-15(5)8-25-10-24-16-17(21)22-9-23-18(16)25;5-3(6)1-2-4(7)8/h9-10,13-15H,6-8,11-12H2,1-5H3,(H2,21,22,23);1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-,35?;/m1./s1
InChIKeyKUVYIMZKKANQJH-NUAPJZNESA-N
XLogP2.86
TPSA250.81 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.55
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-propan-2-yloxycarbonyloxyethyl)phosphoryl]oxymethyl propan-2-yl carbonate;(E)-but-2-enedioic acid?
The IUPAC name of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-propan-2-yloxycarbonyloxyethyl)phosphoryl]oxymethyl propan-2-yl carbonate;(E)-but-2-enedioic acid (CID 155924336) is [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-propan-2-yloxycarbonyloxyethyl)phosphoryl]oxymethyl propan-2-yl carbonate;(E)-but-2-enedioic acid.
What is the SMILES notation for [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-propan-2-yloxycarbonyloxyethyl)phosphoryl]oxymethyl propan-2-yl carbonate;(E)-but-2-enedioic acid?
The canonical SMILES for [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-propan-2-yloxycarbonyloxyethyl)phosphoryl]oxymethyl propan-2-yl carbonate;(E)-but-2-enedioic acid is CC(C)OC(=O)OCCP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C.O=C(O)/C=C/C(=O)O.
What is the InChIKey of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-propan-2-yloxycarbonyloxyethyl)phosphoryl]oxymethyl propan-2-yl carbonate;(E)-but-2-enedioic acid?
The InChIKey is KUVYIMZKKANQJH-NUAPJZNESA-N. The full InChI is InChI=1S/C20H32N5O9P.C4H4O4/c1-13(2)33-19(26)29-6-7-35(28,32-11-30-20(27)34-14(3)4)12-31-15(5)8-25-10-24-16-17(21)22-9-23-18(16)25;5-3(6)1-2-4(7)8/h9-10,13-15H,6-8,11-12H2,1-5H3,(H2,21,22,23);1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-,35?;/m1./s1.
What are the key properties of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-propan-2-yloxycarbonyloxyethyl)phosphoryl]oxymethyl propan-2-yl carbonate;(E)-but-2-enedioic acid?
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-propan-2-yloxycarbonyloxyethyl)phosphoryl]oxymethyl propan-2-yl carbonate;(E)-but-2-enedioic acid has a molecular weight of 633.55 g/mol, XLogP of 2.86, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-propan-2-yloxycarbonyloxyethyl)phosphoryl]oxymethyl propan-2-yl carbonate;(E)-but-2-enedioic acid is sourced from PubChem (CID 155924336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).