[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate

C46H57N15O20P2 — CID 137257397

About [4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate

[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate (PubChem CID 137257397) has the molecular formula C46H57N15O20P2 and a molecular weight of 1201.99 g/mol. Its IUPAC name is [4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate
• PubChem CID: 137257397
• Molecular Formula: C46H57N15O20P2
• Molecular Weight: 1201.99 g/mol
• Exact Mass: 1201.34
• IUPAC Name: [4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate
• SMILES: CC(C)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)NC2C3OP(=O)(O)OCC4OC(n5cnc6c(=O)[nH]c(N)nc65)C(O)C4OP(=O)(O)OCC3OC2n2cnc3c(=O)[nH]c(N)nc32)cc1
• InChI: InChI=1S/C46H57N15O20P2/c1-20(2)29(53-26(62)7-5-4-6-14-59-27(63)12-13-28(59)64)39(67)51-21(3)38(66)52-23-10-8-22(9-11-23)15-75-46(70)54-30-34-24(78-42(30)60-18-49-31-36(60)55-44(47)57-40(31)68)16-76-83(73,74)81-35-25(17-77-82(71,72)80-34)79-43(33(35)65)61-19-50-32-37(61)56-45(48)58-41(32)69/h8-13,18-21,24-25,29-30,33-35,42-43,65H,4-7,14-17H2,1-3H3,(H,51,67)(H,52,66)(H,53,62)(H,54,70)(H,71,72)(H,73,74)(H3,47,55,57,68)(H3,48,56,58,69)/t21-,24?,25?,29?,30?,33?,34?,35?,42?,43?/m0/s1
• InChIKey: DPHOTJWLTNXWIC-JVPNTPSYSA-N
• XLogP: -1.04
• TPSA: 492.40 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1201.99
LogP ≤ 5	-1.04
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate?

The IUPAC name of [4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate (CID 137257397) is [4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate.

What is the SMILES notation for [4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate?

The canonical SMILES for [4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate is CC(C)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)NC2C3OP(=O)(O)OCC4OC(n5cnc6c(=O)[nH]c(N)nc65)C(O)C4OP(=O)(O)OCC3OC2n2cnc3c(=O)[nH]c(N)nc32)cc1.

What is the InChIKey of [4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate?

The InChIKey is DPHOTJWLTNXWIC-JVPNTPSYSA-N. The full InChI is InChI=1S/C46H57N15O20P2/c1-20(2)29(53-26(62)7-5-4-6-14-59-27(63)12-13-28(59)64)39(67)51-21(3)38(66)52-23-10-8-22(9-11-23)15-75-46(70)54-30-34-24(78-42(30)60-18-49-31-36(60)55-44(47)57-40(31)68)16-76-83(73,74)81-35-25(17-77-82(71,72)80-34)79-43(33(35)65)61-19-50-32-37(61)56-45(48)58-41(32)69/h8-13,18-21,24-25,29-30,33-35,42-43,65H,4-7,14-17H2,1-3H3,(H,51,67)(H,52,66)(H,53,62)(H,54,70)(H,71,72)(H,73,74)(H3,47,55,57,68)(H3,48,56,58,69)/t21-,24?,25?,29?,30?,33?,34?,35?,42?,43?/m0/s1.

What are the key properties of [4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate?

[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate has a molecular weight of 1201.99 g/mol, XLogP of -1.04, 17 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate is sourced from PubChem (CID 137257397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).