propan-2-yl 2-[[[3-[[6-amino-8-ethoxycarbonyloxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methyl-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate

C31H46N7O10P — CID 24899452

IUPACpropan-2-yl 2-[[[3-[[6-amino-8-ethoxycarbonyloxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methyl-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate
SMILESCCOC(=O)Oc1nc2c(N)nc(OCCOC)nc2n1Cc1cccc(CP(=O)(NC(C)C(=O)OC(C)C)NC(C)C(=O)OC(C)C)c1
InChIInChI=1S/C31H46N7O10P/c1-9-44-31(41)48-30-33-24-25(32)34-29(45-14-13-43-8)35-26(24)38(30)16-22-11-10-12-23(15-22)17-49(42,36-20(6)27(39)46-18(2)3)37-21(7)28(40)47-19(4)5/h10-12,15,18-21H,9,13-14,16-17H2,1-8H3,(H2,32,34,35)(H2,36,37,42)
InChIKeyFXPFDUTUOWIOEV-UHFFFAOYSA-N
MW707.72 g/mol
LogP3.57
Rot. Bonds18

About propan-2-yl 2-[[[3-[[6-amino-8-ethoxycarbonyloxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methyl-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate

propan-2-yl 2-[[[3-[[6-amino-8-ethoxycarbonyloxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methyl-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate (PubChem CID 24899452) has the molecular formula C31H46N7O10P and a molecular weight of 707.72 g/mol. Its IUPAC name is propan-2-yl 2-[[[3-[[6-amino-8-ethoxycarbonyloxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methyl-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[[3-[[6-amino-8-ethoxycarbonyloxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methyl-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate
PubChem CID24899452
Molecular FormulaC31H46N7O10P
Molecular Weight707.72 g/mol
Exact Mass707.30
IUPAC Namepropan-2-yl 2-[[[3-[[6-amino-8-ethoxycarbonyloxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methyl-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate
SMILESCCOC(=O)Oc1nc2c(N)nc(OCCOC)nc2n1Cc1cccc(CP(=O)(NC(C)C(=O)OC(C)C)NC(C)C(=O)OC(C)C)c1
InChIInChI=1S/C31H46N7O10P/c1-9-44-31(41)48-30-33-24-25(32)34-29(45-14-13-43-8)35-26(24)38(30)16-22-11-10-12-23(15-22)17-49(42,36-20(6)27(39)46-18(2)3)37-21(7)28(40)47-19(4)5/h10-12,15,18-21H,9,13-14,16-17H2,1-8H3,(H2,32,34,35)(H2,36,37,42)
InChIKeyFXPFDUTUOWIOEV-UHFFFAOYSA-N
XLogP3.57
TPSA217.34 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.72
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 propan-2-yl 2-[[[3-[[6-amino-8-ethoxycarbonyloxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methyl-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl 2-[[[3-[[6-amino-8-ethoxycarbonyloxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methyl-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate (CID 24899452) is propan-2-yl 2-[[[3-[[6-amino-8-ethoxycarbonyloxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methyl-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl 2-[[[3-[[6-amino-8-ethoxycarbonyloxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methyl-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl 2-[[[3-[[6-amino-8-ethoxycarbonyloxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methyl-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate is CCOC(=O)Oc1nc2c(N)nc(OCCOC)nc2n1Cc1cccc(CP(=O)(NC(C)C(=O)OC(C)C)NC(C)C(=O)OC(C)C)c1.
What is the InChIKey of propan-2-yl 2-[[[3-[[6-amino-8-ethoxycarbonyloxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methyl-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate?
The InChIKey is FXPFDUTUOWIOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N7O10P/c1-9-44-31(41)48-30-33-24-25(32)34-29(45-14-13-43-8)35-26(24)38(30)16-22-11-10-12-23(15-22)17-49(42,36-20(6)27(39)46-18(2)3)37-21(7)28(40)47-19(4)5/h10-12,15,18-21H,9,13-14,16-17H2,1-8H3,(H2,32,34,35)(H2,36,37,42).
What are the key properties of propan-2-yl 2-[[[3-[[6-amino-8-ethoxycarbonyloxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methyl-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate?
propan-2-yl 2-[[[3-[[6-amino-8-ethoxycarbonyloxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methyl-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate has a molecular weight of 707.72 g/mol, XLogP of 3.57, 18 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[[3-[[6-amino-8-ethoxycarbonyloxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methyl-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 24899452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).