[(2R,5R)-2-[[2-[9-[3-[4-(heptylamino)-4-oxobutyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,9-dioxononoxy]ethoxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate — IUPAC name, SMILES, InChIKey & properties

Name: [(2R,5R)-2-[[2-[9-[3-[4-(heptylamino)-4-oxobutyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,9-dioxononoxy]ethoxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(2R,5R)-2-[[2-[9-[3-[4-(heptylamino)-4-oxobutyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,9-dioxononoxy]ethoxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate

[(2R,5R)-2-[[2-[9-[3-[4-(heptylamino)-4-oxobutyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,9-dioxononoxy]ethoxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 165040599) has the molecular formula C58H79N9O18P2 and a molecular weight of 1252.26 g/mol. Its IUPAC name is [(2R,5R)-2-[[2-[9-[3-[4-(heptylamino)-4-oxobutyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,9-dioxononoxy]ethoxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name	[(2R,5R)-2-[[2-[9-[3-[4-(heptylamino)-4-oxobutyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,9-dioxononoxy]ethoxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
PubChem CID	165040599
Molecular Formula	C58H79N9O18P2
Molecular Weight	1252.26 g/mol
Exact Mass	1251.50
IUPAC Name	[(2R,5R)-2-[[2-[9-[3-[4-(heptylamino)-4-oxobutyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,9-dioxononoxy]ethoxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
SMILES	C=C1NC(=O)C(C)=CN1[C@H]1CC(O)[C@@H](COP(=O)(O)OC2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)OCCOCCCC(=O)CCCCC(=O)N2Cc3ccccc3-c3c(nnn3CCCC(=O)NCCCCCCC)-c3ccccc32)O1
InChI	InChI=1S/C58H79N9O18P2/c1-5-6-7-8-15-26-59-50(70)24-16-27-67-55-43-21-11-9-18-41(43)35-65(45-23-13-12-22-44(45)54(55)62-63-67)51(71)25-14-10-19-42(68)20-17-28-79-29-30-80-86(75,76)81-37-49-47(32-53(84-49)66-34-39(3)57(73)61-58(66)74)85-87(77,78)82-36-48-46(69)31-52(83-48)64-33-38(2)56(72)60-40(64)4/h9,11-13,18,21-23,33-34,46-49,52-53,69H,4-8,10,14-17,19-20,24-32,35-37H2,1-3H3,(H,59,70)(H,60,72)(H,75,76)(H,77,78)(H,61,73,74)/t46?,47?,48-,49-,52-,53-/m1/s1
InChIKey	OBJOOECPXVGCHP-IMPSDWQUSA-N
XLogP	6.32
TPSA	343.83 Å²
H-Bond Donors	6
H-Bond Acceptors	21
Rotatable Bonds	33
Heavy Atoms	87
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1252.26
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Analyze [(2R,5R)-2-[[2-[9-[3-[4-(heptylamino)-4-oxobutyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,9-dioxononoxy]ethoxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-[[2-[9-[3-[4-(heptylamino)-4-oxobutyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,9-dioxononoxy]ethoxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [(2R,5R)-2-[[2-[9-[3-[4-(heptylamino)-4-oxobutyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,9-dioxononoxy]ethoxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate (CID 165040599) is [(2R,5R)-2-[[2-[9-[3-[4-(heptylamino)-4-oxobutyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,9-dioxononoxy]ethoxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [(2R,5R)-2-[[2-[9-[3-[4-(heptylamino)-4-oxobutyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,9-dioxononoxy]ethoxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [(2R,5R)-2-[[2-[9-[3-[4-(heptylamino)-4-oxobutyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,9-dioxononoxy]ethoxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate is C=C1NC(=O)C(C)=CN1[C@H]1CC(O)[C@@H](COP(=O)(O)OC2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)OCCOCCCC(=O)CCCCC(=O)N2Cc3ccccc3-c3c(nnn3CCCC(=O)NCCCCCCC)-c3ccccc32)O1.

What is the InChIKey of [(2R,5R)-2-[[2-[9-[3-[4-(heptylamino)-4-oxobutyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,9-dioxononoxy]ethoxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is OBJOOECPXVGCHP-IMPSDWQUSA-N. The full InChI is InChI=1S/C58H79N9O18P2/c1-5-6-7-8-15-26-59-50(70)24-16-27-67-55-43-21-11-9-18-41(43)35-65(45-23-13-12-22-44(45)54(55)62-63-67)51(71)25-14-10-19-42(68)20-17-28-79-29-30-80-86(75,76)81-37-49-47(32-53(84-49)66-34-39(3)57(73)61-58(66)74)85-87(77,78)82-36-48-46(69)31-52(83-48)64-33-38(2)56(72)60-40(64)4/h9,11-13,18,21-23,33-34,46-49,52-53,69H,4-8,10,14-17,19-20,24-32,35-37H2,1-3H3,(H,59,70)(H,60,72)(H,75,76)(H,77,78)(H,61,73,74)/t46?,47?,48-,49-,52-,53-/m1/s1.

What are the key properties of [(2R,5R)-2-[[2-[9-[3-[4-(heptylamino)-4-oxobutyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,9-dioxononoxy]ethoxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?

Where does this data come from?

All data for [(2R,5R)-2-[[2-[9-[3-[4-(heptylamino)-4-oxobutyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,9-dioxononoxy]ethoxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 165040599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).