9-[4-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]butyl]-6-(2-methoxyethoxy)purin-2-amine

C19H35N5O7P2 — CID 10051951

IUPAC9-[4-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]butyl]-6-(2-methoxyethoxy)purin-2-amine
SMILESCCOP(=O)(CCCCn1cnc2c(OCCOC)nc(N)nc21)CP(=O)(OCC)OCC
InChIInChI=1S/C19H35N5O7P2/c1-5-29-32(25,15-33(26,30-6-2)31-7-3)13-9-8-10-24-14-21-16-17(24)22-19(20)23-18(16)28-12-11-27-4/h14H,5-13,15H2,1-4H3,(H2,20,22,23)
InChIKeySWOKJPJCSTXSBS-UHFFFAOYSA-N
MW507.47 g/mol
LogP3.75
Rot. Bonds17

About 9-[4-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]butyl]-6-(2-methoxyethoxy)purin-2-amine

9-[4-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]butyl]-6-(2-methoxyethoxy)purin-2-amine (PubChem CID 10051951) has the molecular formula C19H35N5O7P2 and a molecular weight of 507.47 g/mol. Its IUPAC name is 9-[4-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]butyl]-6-(2-methoxyethoxy)purin-2-amine.

Molecular Properties

Compound Name9-[4-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]butyl]-6-(2-methoxyethoxy)purin-2-amine
PubChem CID10051951
Molecular FormulaC19H35N5O7P2
Molecular Weight507.47 g/mol
Exact Mass507.20
IUPAC Name9-[4-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]butyl]-6-(2-methoxyethoxy)purin-2-amine
SMILESCCOP(=O)(CCCCn1cnc2c(OCCOC)nc(N)nc21)CP(=O)(OCC)OCC
InChIInChI=1S/C19H35N5O7P2/c1-5-29-32(25,15-33(26,30-6-2)31-7-3)13-9-8-10-24-14-21-16-17(24)22-19(20)23-18(16)28-12-11-27-4/h14H,5-13,15H2,1-4H3,(H2,20,22,23)
InChIKeySWOKJPJCSTXSBS-UHFFFAOYSA-N
XLogP3.75
TPSA149.91 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.47
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

9-[2-(2-diethoxyphosphorylpropan-2-yloxy)ethyl]-6-phenylmethoxypurin-2-amine
CID 15667236
azanium 2-(2,6-diaminopurin-9-yl)ethoxymethyl-ethoxyphosphinate
CID 10688070
[2-(2-amino-6-propoxypurin-9-yl)ethoxymethyl-methylphosphoryl]oxymethyl propan-2-yl carbonate
CID 70986314
6-chloro-9-[2-(dipropoxyphosphorylmethoxy)ethyl]purin-2-amine
CID 89383791
9-butyl-6-ethynoxypurin-2-amine
CID 167178851
6-chloro-9-pentylpurin-2-amine
CID 139201177
[3-[[2-amino-6-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methylsulfanylmethylphosphonic acid
CID 67863283
9-[2-[[amino(ethoxy)phosphoryl]methoxy]ethyl]-6-N-prop-2-enylpurine-2,6-diamine
CID 143387019
9-butyl-6-(2-methoxyethoxy)-N-phenylpurin-2-amine
CID 18474767
6-chloro-9-[3-[di(propan-2-yl)phosphorylmethoxy]propyl]purin-2-amine
CID 141106992
[4-(2-amino-6-ethoxypurin-9-yl)-2-methoxybutyl] 2-amino-3-methylbutanoate
CID 164881903
9-[(4-diethoxyphosphoryl-2-methylidenebut-3-enoxy)methyl]-6-(2-trimethylsilylethoxy)purin-2-amine
CID 91233048

Frequently Asked Questions

What is the IUPAC name of 9-[4-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]butyl]-6-(2-methoxyethoxy)purin-2-amine?
The IUPAC name of 9-[4-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]butyl]-6-(2-methoxyethoxy)purin-2-amine (CID 10051951) is 9-[4-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]butyl]-6-(2-methoxyethoxy)purin-2-amine.
What is the SMILES notation for 9-[4-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]butyl]-6-(2-methoxyethoxy)purin-2-amine?
The canonical SMILES for 9-[4-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]butyl]-6-(2-methoxyethoxy)purin-2-amine is CCOP(=O)(CCCCn1cnc2c(OCCOC)nc(N)nc21)CP(=O)(OCC)OCC.
What is the InChIKey of 9-[4-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]butyl]-6-(2-methoxyethoxy)purin-2-amine?
The InChIKey is SWOKJPJCSTXSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O7P2/c1-5-29-32(25,15-33(26,30-6-2)31-7-3)13-9-8-10-24-14-21-16-17(24)22-19(20)23-18(16)28-12-11-27-4/h14H,5-13,15H2,1-4H3,(H2,20,22,23).
What are the key properties of 9-[4-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]butyl]-6-(2-methoxyethoxy)purin-2-amine?
9-[4-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]butyl]-6-(2-methoxyethoxy)purin-2-amine has a molecular weight of 507.47 g/mol, XLogP of 3.75, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]butyl]-6-(2-methoxyethoxy)purin-2-amine is sourced from PubChem (CID 10051951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).