[(2R,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-aminoethyl)phosphinate

C22H27N7O7P- — CID 59812568

IUPAC[(2R,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-aminoethyl)phosphinate
SMILESCCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])CCN)C2O[C@@H](c3ccccc3)O[C@@H]21
InChIInChI=1S/C22H28N7O7P/c1-2-24-22(30)28-18-15-19(26-11-25-18)29(12-27-15)20-17-16(14(34-20)10-33-37(31,32)9-8-23)35-21(36-17)13-6-4-3-5-7-13/h3-7,11-12,14,16-17,20-21H,2,8-10,23H2,1H3,(H,31,32)(H2,24,25,26,28,30)/p-1/t14-,16?,17+,20-,21-/m1/s1
InChIKeyWLNFUVVLMBZHNN-DBFMNVRJSA-M
MW532.47 g/mol
LogP0.88
Rot. Bonds9

About [(2R,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-aminoethyl)phosphinate

[(2R,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-aminoethyl)phosphinate (PubChem CID 59812568) has the molecular formula C22H27N7O7P- and a molecular weight of 532.47 g/mol. Its IUPAC name is [(2R,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-aminoethyl)phosphinate.

Molecular Properties

Compound Name[(2R,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-aminoethyl)phosphinate
PubChem CID59812568
Molecular FormulaC22H27N7O7P-
Molecular Weight532.47 g/mol
Exact Mass532.17
IUPAC Name[(2R,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-aminoethyl)phosphinate
SMILESCCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])CCN)C2O[C@@H](c3ccccc3)O[C@@H]21
InChIInChI=1S/C22H28N7O7P/c1-2-24-22(30)28-18-15-19(26-11-25-18)29(12-27-15)20-17-16(14(34-20)10-33-37(31,32)9-8-23)35-21(36-17)13-6-4-3-5-7-13/h3-7,11-12,14,16-17,20-21H,2,8-10,23H2,1H3,(H,31,32)(H2,24,25,26,28,30)/p-1/t14-,16?,17+,20-,21-/m1/s1
InChIKeyWLNFUVVLMBZHNN-DBFMNVRJSA-M
XLogP0.88
TPSA187.80 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.47
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-aminoethyl)phosphinate?
The IUPAC name of [(2R,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-aminoethyl)phosphinate (CID 59812568) is [(2R,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-aminoethyl)phosphinate.
What is the SMILES notation for [(2R,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-aminoethyl)phosphinate?
The canonical SMILES for [(2R,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-aminoethyl)phosphinate is CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])CCN)C2O[C@@H](c3ccccc3)O[C@@H]21.
What is the InChIKey of [(2R,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-aminoethyl)phosphinate?
The InChIKey is WLNFUVVLMBZHNN-DBFMNVRJSA-M. The full InChI is InChI=1S/C22H28N7O7P/c1-2-24-22(30)28-18-15-19(26-11-25-18)29(12-27-15)20-17-16(14(34-20)10-33-37(31,32)9-8-23)35-21(36-17)13-6-4-3-5-7-13/h3-7,11-12,14,16-17,20-21H,2,8-10,23H2,1H3,(H,31,32)(H2,24,25,26,28,30)/p-1/t14-,16?,17+,20-,21-/m1/s1.
What are the key properties of [(2R,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-aminoethyl)phosphinate?
[(2R,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-aminoethyl)phosphinate has a molecular weight of 532.47 g/mol, XLogP of 0.88, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-aminoethyl)phosphinate is sourced from PubChem (CID 59812568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).