[1-[[(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-(2-methylpropylamino)-2-oxoethyl]phosphonic acid

C19H28ClN6O8P — CID 126569791

About [1-[[(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-(2-methylpropylamino)-2-oxoethyl]phosphonic acid

[1-[[(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-(2-methylpropylamino)-2-oxoethyl]phosphonic acid (PubChem CID 126569791) has the molecular formula C19H28ClN6O8P and a molecular weight of 534.89 g/mol. Its IUPAC name is [1-[[(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-(2-methylpropylamino)-2-oxoethyl]phosphonic acid.

Molecular Properties

• Compound Name: [1-[[(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-(2-methylpropylamino)-2-oxoethyl]phosphonic acid
• PubChem CID: 126569791
• Molecular Formula: C19H28ClN6O8P
• Molecular Weight: 534.89 g/mol
• Exact Mass: 534.14
• IUPAC Name: [1-[[(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-(2-methylpropylamino)-2-oxoethyl]phosphonic acid
• SMILES: CC(C)CNC(=O)C(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21)P(=O)(O)O
• InChI: InChI=1S/C19H28ClN6O8P/c1-8(2)5-22-15(27)17(35(28,29)30)31-6-9-11-12(34-19(3,4)33-11)16(32-9)26-7-23-10-13(21)24-18(20)25-14(10)26/h7-9,11-12,16-17H,5-6H2,1-4H3,(H,22,27)(H2,21,24,25)(H2,28,29,30)/t9-,11-,12-,16-,17?/m1/s1
• InChIKey: POFOFAJTOBGGSH-NWGCOZEKSA-N
• XLogP: 0.77
• TPSA: 193.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.89
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-(2-methylpropylamino)-2-oxoethyl]phosphonic acid?

The IUPAC name of [1-[[(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-(2-methylpropylamino)-2-oxoethyl]phosphonic acid (CID 126569791) is [1-[[(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-(2-methylpropylamino)-2-oxoethyl]phosphonic acid.

What is the SMILES notation for [1-[[(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-(2-methylpropylamino)-2-oxoethyl]phosphonic acid?

The canonical SMILES for [1-[[(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-(2-methylpropylamino)-2-oxoethyl]phosphonic acid is CC(C)CNC(=O)C(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21)P(=O)(O)O.

What is the InChIKey of [1-[[(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-(2-methylpropylamino)-2-oxoethyl]phosphonic acid?

The InChIKey is POFOFAJTOBGGSH-NWGCOZEKSA-N. The full InChI is InChI=1S/C19H28ClN6O8P/c1-8(2)5-22-15(27)17(35(28,29)30)31-6-9-11-12(34-19(3,4)33-11)16(32-9)26-7-23-10-13(21)24-18(20)25-14(10)26/h7-9,11-12,16-17H,5-6H2,1-4H3,(H,22,27)(H2,21,24,25)(H2,28,29,30)/t9-,11-,12-,16-,17?/m1/s1.

What are the key properties of [1-[[(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-(2-methylpropylamino)-2-oxoethyl]phosphonic acid?

[1-[[(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-(2-methylpropylamino)-2-oxoethyl]phosphonic acid has a molecular weight of 534.89 g/mol, XLogP of 0.77, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-(2-methylpropylamino)-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 126569791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).