Tenofovir Alafenamide

C21H29N6O5P — CID 9574768

IUPACpropan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
SMILESC[C@H](CN1C=NC2=C(N=CN=C21)N)OC[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)OC3=CC=CC=C3
InChIInChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)/t15-,16+,33+/m1/s1
InChIKeyLDEKQSIMHVQZJK-CAQYMETFSA-N
MW476.50 g/mol
LogP1.90
Rot. Bonds12

About Tenofovir Alafenamide

Tenofovir Alafenamide (PubChem CID 9574768) has the molecular formula C21H29N6O5P and a molecular weight of 476.50 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound NameTenofovir Alafenamide
PubChem CID9574768
Molecular FormulaC21H29N6O5P
Molecular Weight476.50 g/mol
Exact Mass476.19
IUPAC Namepropan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
SMILESC[C@H](CN1C=NC2=C(N=CN=C21)N)OC[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)OC3=CC=CC=C3
InChIInChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)/t15-,16+,33+/m1/s1
InChIKeyLDEKQSIMHVQZJK-CAQYMETFSA-N
XLogP1.90
TPSA143.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms33
Complexity680

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 51.90
H-Bond Donors ≤ 52
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 Tenofovir Alafenamide?
The IUPAC name of Tenofovir Alafenamide (CID 9574768) is propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for Tenofovir Alafenamide?
The canonical SMILES for Tenofovir Alafenamide is C[C@H](CN1C=NC2=C(N=CN=C21)N)OC[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)OC3=CC=CC=C3.
What is the InChIKey of Tenofovir Alafenamide?
The InChIKey is LDEKQSIMHVQZJK-CAQYMETFSA-N. The full InChI is InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)/t15-,16+,33+/m1/s1.
What are the key properties of Tenofovir Alafenamide?
Tenofovir Alafenamide has a molecular weight of 476.50 g/mol, XLogP of 1.90, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for Tenofovir Alafenamide is sourced from PubChem (CID 9574768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).