[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;phosphoric acid

C19H33N5O14P2 — CID 71714119

IUPAC[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;phosphoric acid
SMILESCC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C.O=P(O)(O)O
InChIInChI=1S/C19H30N5O10P.H3O4P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24;1-5(2,3)4/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22);(H3,1,2,3,4)/t14-;/m1./s1
InChIKeyDJCLNKKHALBVLK-PFEQFJNWSA-N
MW617.44 g/mol
LogP2.11
Rot. Bonds13

About [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;phosphoric acid

[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;phosphoric acid (PubChem CID 71714119) has the molecular formula C19H33N5O14P2 and a molecular weight of 617.44 g/mol. Its IUPAC name is [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;phosphoric acid.

Molecular Properties

Compound Name[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;phosphoric acid
PubChem CID71714119
Molecular FormulaC19H33N5O14P2
Molecular Weight617.44 g/mol
Exact Mass617.15
IUPAC Name[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;phosphoric acid
SMILESCC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C.O=P(O)(O)O
InChIInChI=1S/C19H30N5O10P.H3O4P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24;1-5(2,3)4/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22);(H3,1,2,3,4)/t14-;/m1./s1
InChIKeyDJCLNKKHALBVLK-PFEQFJNWSA-N
XLogP2.11
TPSA263.20 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.44
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;phosphoric acid?
The IUPAC name of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;phosphoric acid (CID 71714119) is [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;phosphoric acid.
What is the SMILES notation for [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;phosphoric acid?
The canonical SMILES for [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;phosphoric acid is CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C.O=P(O)(O)O.
What is the InChIKey of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;phosphoric acid?
The InChIKey is DJCLNKKHALBVLK-PFEQFJNWSA-N. The full InChI is InChI=1S/C19H30N5O10P.H3O4P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24;1-5(2,3)4/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22);(H3,1,2,3,4)/t14-;/m1./s1.
What are the key properties of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;phosphoric acid?
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;phosphoric acid has a molecular weight of 617.44 g/mol, XLogP of 2.11, 13 rotatable bonds, 4 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-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;phosphoric acid is sourced from PubChem (CID 71714119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).