2,6-diamino-5-[(E)-3-[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoyl]oxyhexanoic acid

C21H29N7O7 — CID 154777147

About 2,6-diamino-5-[(E)-3-[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoyl]oxyhexanoic acid

2,6-diamino-5-[(E)-3-[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoyl]oxyhexanoic acid (PubChem CID 154777147) has the molecular formula C21H29N7O7 and a molecular weight of 491.51 g/mol. Its IUPAC name is 2,6-diamino-5-[(E)-3-[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoyl]oxyhexanoic acid.

Molecular Properties

• Compound Name: 2,6-diamino-5-[(E)-3-[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoyl]oxyhexanoic acid
• PubChem CID: 154777147
• Molecular Formula: C21H29N7O7
• Molecular Weight: 491.51 g/mol
• Exact Mass: 491.21
• IUPAC Name: 2,6-diamino-5-[(E)-3-[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoyl]oxyhexanoic acid
• SMILES: CC1(C)OC2C(/C=C/C(=O)OC(CN)CCC(N)C(=O)O)OC(n3cnc4c(N)ncnc43)C2O1
• InChI: InChI=1S/C21H29N7O7/c1-21(2)34-15-12(5-6-13(29)32-10(7-22)3-4-11(23)20(30)31)33-19(16(15)35-21)28-9-27-14-17(24)25-8-26-18(14)28/h5-6,8-12,15-16,19H,3-4,7,22-23H2,1-2H3,(H,30,31)(H2,24,25,26)/b6-5+
• InChIKey: LUCFYONNKXEXPH-AATRIKPKSA-N
• XLogP: -0.56
• TPSA: 212.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.51
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-5-[(E)-3-[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoyl]oxyhexanoic acid?

The IUPAC name of 2,6-diamino-5-[(E)-3-[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoyl]oxyhexanoic acid (CID 154777147) is 2,6-diamino-5-[(E)-3-[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoyl]oxyhexanoic acid.

What is the SMILES notation for 2,6-diamino-5-[(E)-3-[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoyl]oxyhexanoic acid?

The canonical SMILES for 2,6-diamino-5-[(E)-3-[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoyl]oxyhexanoic acid is CC1(C)OC2C(/C=C/C(=O)OC(CN)CCC(N)C(=O)O)OC(n3cnc4c(N)ncnc43)C2O1.

What is the InChIKey of 2,6-diamino-5-[(E)-3-[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoyl]oxyhexanoic acid?

The InChIKey is LUCFYONNKXEXPH-AATRIKPKSA-N. The full InChI is InChI=1S/C21H29N7O7/c1-21(2)34-15-12(5-6-13(29)32-10(7-22)3-4-11(23)20(30)31)33-19(16(15)35-21)28-9-27-14-17(24)25-8-26-18(14)28/h5-6,8-12,15-16,19H,3-4,7,22-23H2,1-2H3,(H,30,31)(H2,24,25,26)/b6-5+.

What are the key properties of 2,6-diamino-5-[(E)-3-[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoyl]oxyhexanoic acid?

2,6-diamino-5-[(E)-3-[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoyl]oxyhexanoic acid has a molecular weight of 491.51 g/mol, XLogP of -0.56, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-diamino-5-[(E)-3-[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoyl]oxyhexanoic acid is sourced from PubChem (CID 154777147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).