[1-[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxy-2-ethoxycarbonyloxyethyl]phosphonic acid

C14H20N5O7P — CID 68980940

IUPAC[1-[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxy-2-ethoxycarbonyloxyethyl]phosphonic acid
SMILESCCOC(=O)OCC(OC1(Cn2cnc3cnc(N)nc32)CC1)P(=O)(O)O
InChIInChI=1S/C14H20N5O7P/c1-2-24-13(20)25-6-10(27(21,22)23)26-14(3-4-14)7-19-8-17-9-5-16-12(15)18-11(9)19/h5,8,10H,2-4,6-7H2,1H3,(H2,15,16,18)(H2,21,22,23)
InChIKeyCIGSIKJZFWLEOU-UHFFFAOYSA-N
MW401.32 g/mol
LogP0.63
Rot. Bonds8

About [1-[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxy-2-ethoxycarbonyloxyethyl]phosphonic acid

[1-[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxy-2-ethoxycarbonyloxyethyl]phosphonic acid (PubChem CID 68980940) has the molecular formula C14H20N5O7P and a molecular weight of 401.32 g/mol. Its IUPAC name is [1-[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxy-2-ethoxycarbonyloxyethyl]phosphonic acid.

Molecular Properties

Compound Name[1-[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxy-2-ethoxycarbonyloxyethyl]phosphonic acid
PubChem CID68980940
Molecular FormulaC14H20N5O7P
Molecular Weight401.32 g/mol
Exact Mass401.11
IUPAC Name[1-[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxy-2-ethoxycarbonyloxyethyl]phosphonic acid
SMILESCCOC(=O)OCC(OC1(Cn2cnc3cnc(N)nc32)CC1)P(=O)(O)O
InChIInChI=1S/C14H20N5O7P/c1-2-24-13(20)25-6-10(27(21,22)23)26-14(3-4-14)7-19-8-17-9-5-16-12(15)18-11(9)19/h5,8,10H,2-4,6-7H2,1H3,(H2,15,16,18)(H2,21,22,23)
InChIKeyCIGSIKJZFWLEOU-UHFFFAOYSA-N
XLogP0.63
TPSA171.91 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.32
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxy-2-ethoxycarbonyloxyethyl]phosphonic acid?
The IUPAC name of [1-[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxy-2-ethoxycarbonyloxyethyl]phosphonic acid (CID 68980940) is [1-[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxy-2-ethoxycarbonyloxyethyl]phosphonic acid.
What is the SMILES notation for [1-[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxy-2-ethoxycarbonyloxyethyl]phosphonic acid?
The canonical SMILES for [1-[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxy-2-ethoxycarbonyloxyethyl]phosphonic acid is CCOC(=O)OCC(OC1(Cn2cnc3cnc(N)nc32)CC1)P(=O)(O)O.
What is the InChIKey of [1-[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxy-2-ethoxycarbonyloxyethyl]phosphonic acid?
The InChIKey is CIGSIKJZFWLEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N5O7P/c1-2-24-13(20)25-6-10(27(21,22)23)26-14(3-4-14)7-19-8-17-9-5-16-12(15)18-11(9)19/h5,8,10H,2-4,6-7H2,1H3,(H2,15,16,18)(H2,21,22,23).
What are the key properties of [1-[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxy-2-ethoxycarbonyloxyethyl]phosphonic acid?
[1-[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxy-2-ethoxycarbonyloxyethyl]phosphonic acid has a molecular weight of 401.32 g/mol, XLogP of 0.63, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxy-2-ethoxycarbonyloxyethyl]phosphonic acid is sourced from PubChem (CID 68980940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).