ethane;propan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]acetate

C23H37N6O5P — CID 166551600

IUPACethane;propan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]acetate
SMILESCC.CC.CC(C)OC(=O)CNP(=O)(COCCn1cnc2c(N)ncnc21)Oc1ccccc1
InChIInChI=1S/C19H25N6O5P.2C2H6/c1-14(2)29-16(26)10-24-31(27,30-15-6-4-3-5-7-15)13-28-9-8-25-12-23-17-18(20)21-11-22-19(17)25;2*1-2/h3-7,11-12,14H,8-10,13H2,1-2H3,(H,24,27)(H2,20,21,22);2*1-2H3
InChIKeyGRILVZYCIQMVAZ-UHFFFAOYSA-N
MW508.56 g/mol
LogP4.25
Rot. Bonds11

About ethane;propan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]acetate

ethane;propan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]acetate (PubChem CID 166551600) has the molecular formula C23H37N6O5P and a molecular weight of 508.56 g/mol. Its IUPAC name is ethane;propan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]acetate.

Molecular Properties

Compound Nameethane;propan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]acetate
PubChem CID166551600
Molecular FormulaC23H37N6O5P
Molecular Weight508.56 g/mol
Exact Mass508.26
IUPAC Nameethane;propan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]acetate
SMILESCC.CC.CC(C)OC(=O)CNP(=O)(COCCn1cnc2c(N)ncnc21)Oc1ccccc1
InChIInChI=1S/C19H25N6O5P.2C2H6/c1-14(2)29-16(26)10-24-31(27,30-15-6-4-3-5-7-15)13-28-9-8-25-12-23-17-18(20)21-11-22-19(17)25;2*1-2/h3-7,11-12,14H,8-10,13H2,1-2H3,(H,24,27)(H2,20,21,22);2*1-2H3
InChIKeyGRILVZYCIQMVAZ-UHFFFAOYSA-N
XLogP4.25
TPSA143.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate
CID 130441672
9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purin-6-amine
CID 134309612
propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenylmethoxyphosphoryl]amino]acetate
CID 134409236
propan-2-yl (2R)-2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 129407224
propan-2-yl (2S)-2-[[[(3S)-4-(6-aminopurin-9-yl)-3-methylbutyl]-phenoxyphosphoryl]amino]propanoate
CID 126629594
(E)-but-2-enedioic acid;bis(propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate)
CID 71492247
(E)-but-2-enedioic acid;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 68516365
(E)-but-2-enedioic acid;propan-2-yl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]amino]propanoate
CID 155433806
propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-3-(trifluoromethoxy)propanoate
CID 145420707
3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butyl acetate
CID 142622660
benzyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenylmethoxyphosphoryl]amino]acetate
CID 134490297
9-[2-[bis(2-ethoxyphenoxy)phosphorylmethoxy]ethyl]purin-6-amine;phosphoric acid
CID 70674498

Frequently Asked Questions

What is the IUPAC name of ethane;propan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]acetate?
The IUPAC name of ethane;propan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]acetate (CID 166551600) is ethane;propan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]acetate.
What is the SMILES notation for ethane;propan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]acetate?
The canonical SMILES for ethane;propan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]acetate is CC.CC.CC(C)OC(=O)CNP(=O)(COCCn1cnc2c(N)ncnc21)Oc1ccccc1.
What is the InChIKey of ethane;propan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]acetate?
The InChIKey is GRILVZYCIQMVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N6O5P.2C2H6/c1-14(2)29-16(26)10-24-31(27,30-15-6-4-3-5-7-15)13-28-9-8-25-12-23-17-18(20)21-11-22-19(17)25;2*1-2/h3-7,11-12,14H,8-10,13H2,1-2H3,(H,24,27)(H2,20,21,22);2*1-2H3.
What are the key properties of ethane;propan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]acetate?
ethane;propan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]acetate has a molecular weight of 508.56 g/mol, XLogP of 4.25, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]acetate is sourced from PubChem (CID 166551600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).