[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[6-hydroxyhexoxy(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-oxophosphaniumyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-oxophosphaniumyl]oxymethyl]oxolan-3-yl]oxy-[[(2R,3S,5R)-3-[6-hydroxyhexoxy(oxo)phosphaniumyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-oxophosphanium — IUPAC name, SMILES, InChIKey & properties

Name: [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[6-hydroxyhexoxy(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-oxophosphaniumyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-oxophosphaniumyl]oxymethyl]oxolan-3-yl]oxy-[[(2R,3S,5R)-3-[6-hydroxyhexoxy(oxo)phosphaniumyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-oxophosphanium — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[6-hydroxyhexoxy(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-oxophosphaniumyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-oxophosphaniumyl]oxymethyl]oxolan-3-yl]oxy-[[(2R,3S,5R)-3-[6-hydroxyhexoxy(oxo)phosphaniumyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-oxophosphanium

[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[6-hydroxyhexoxy(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-oxophosphaniumyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-oxophosphaniumyl]oxymethyl]oxolan-3-yl]oxy-[[(2R,3S,5R)-3-[6-hydroxyhexoxy(oxo)phosphaniumyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-oxophosphanium (PubChem CID 135665845) has the molecular formula C51H71N15O25P5+5 and a molecular weight of 1449.08 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[6-hydroxyhexoxy(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-oxophosphaniumyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-oxophosphaniumyl]oxymethyl]oxolan-3-yl]oxy-[[(2R,3S,5R)-3-[6-hydroxyhexoxy(oxo)phosphaniumyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-oxophosphanium.

Molecular Properties

Compound Name	[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[6-hydroxyhexoxy(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-oxophosphaniumyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-oxophosphaniumyl]oxymethyl]oxolan-3-yl]oxy-[[(2R,3S,5R)-3-[6-hydroxyhexoxy(oxo)phosphaniumyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-oxophosphanium
PubChem CID	135665845
Molecular Formula	C51H71N15O25P5+5
Molecular Weight	1449.08 g/mol
Exact Mass	1448.34
IUPAC Name	[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[6-hydroxyhexoxy(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-oxophosphaniumyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-oxophosphaniumyl]oxymethyl]oxolan-3-yl]oxy-[[(2R,3S,5R)-3-[6-hydroxyhexoxy(oxo)phosphaniumyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-oxophosphanium
SMILES	Cc1cn([C@H]2C[C@H](O[P+](=O)OCCCCCCO)[C@@H](CO[P+](=O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3CO[P+](=O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO[P+](=O)O[C@H]3C[C@H](n4ccc(N)nc4=O)O[C@@H]3CO[P+](=O)OCCCCCCO)O2)c(=O)[nH]c1=O
InChI	InChI=1S/C51H68N15O25P5/c1-28-20-64(51(72)62-47(28)69)39-17-30(88-93(74)79-15-9-5-3-7-13-68)34(85-39)22-81-95(76)91-32-19-41(66-27-58-43-46(66)60-49(54)61-48(43)70)87-36(32)24-83-96(77)90-31-18-40(65-26-57-42-44(53)55-25-56-45(42)65)86-35(31)23-82-94(75)89-29-16-38(63-11-10-37(52)59-50(63)71)84-33(29)21-80-92(73)78-14-8-4-2-6-12-67/h10-11,20,25-27,29-36,38-41,67-68H,2-9,12-19,21-24H2,1H3,(H5-3,52,53,54,55,56,59,60,61,62,69,70,71,72)/q+2/p+3/t29-,30-,31-,32-,33+,34+,35+,36+,38+,39+,40+,41+/m0/s1
InChIKey	HEOFXRUYPFBWOU-HCMXSAOCSA-Q
XLogP	4.00
TPSA	530.01 Å²
H-Bond Donors	7
H-Bond Acceptors	38
Rotatable Bonds	38
Heavy Atoms	96
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1449.08
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Analyze [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[6-hydroxyhexoxy(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-oxophosphaniumyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-oxophosphaniumyl]oxymethyl]oxolan-3-yl]oxy-[[(2R,3S,5R)-3-[6-hydroxyhexoxy(oxo)phosphaniumyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-oxophosphanium with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[6-hydroxyhexoxy(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-oxophosphaniumyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-oxophosphaniumyl]oxymethyl]oxolan-3-yl]oxy-[[(2R,3S,5R)-3-[6-hydroxyhexoxy(oxo)phosphaniumyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-oxophosphanium?

The IUPAC name of [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[6-hydroxyhexoxy(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-oxophosphaniumyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-oxophosphaniumyl]oxymethyl]oxolan-3-yl]oxy-[[(2R,3S,5R)-3-[6-hydroxyhexoxy(oxo)phosphaniumyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-oxophosphanium (CID 135665845) is [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[6-hydroxyhexoxy(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-oxophosphaniumyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-oxophosphaniumyl]oxymethyl]oxolan-3-yl]oxy-[[(2R,3S,5R)-3-[6-hydroxyhexoxy(oxo)phosphaniumyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-oxophosphanium.

What is the SMILES notation for [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[6-hydroxyhexoxy(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-oxophosphaniumyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-oxophosphaniumyl]oxymethyl]oxolan-3-yl]oxy-[[(2R,3S,5R)-3-[6-hydroxyhexoxy(oxo)phosphaniumyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-oxophosphanium?

The canonical SMILES for [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[6-hydroxyhexoxy(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-oxophosphaniumyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-oxophosphaniumyl]oxymethyl]oxolan-3-yl]oxy-[[(2R,3S,5R)-3-[6-hydroxyhexoxy(oxo)phosphaniumyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-oxophosphanium is Cc1cn([C@H]2C[C@H](O[P+](=O)OCCCCCCO)[C@@H](CO[P+](=O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3CO[P+](=O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO[P+](=O)O[C@H]3C[C@H](n4ccc(N)nc4=O)O[C@@H]3CO[P+](=O)OCCCCCCO)O2)c(=O)[nH]c1=O.

What is the InChIKey of [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[6-hydroxyhexoxy(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-oxophosphaniumyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-oxophosphaniumyl]oxymethyl]oxolan-3-yl]oxy-[[(2R,3S,5R)-3-[6-hydroxyhexoxy(oxo)phosphaniumyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-oxophosphanium?

The InChIKey is HEOFXRUYPFBWOU-HCMXSAOCSA-Q. The full InChI is InChI=1S/C51H68N15O25P5/c1-28-20-64(51(72)62-47(28)69)39-17-30(88-93(74)79-15-9-5-3-7-13-68)34(85-39)22-81-95(76)91-32-19-41(66-27-58-43-46(66)60-49(54)61-48(43)70)87-36(32)24-83-96(77)90-31-18-40(65-26-57-42-44(53)55-25-56-45(42)65)86-35(31)23-82-94(75)89-29-16-38(63-11-10-37(52)59-50(63)71)84-33(29)21-80-92(73)78-14-8-4-2-6-12-67/h10-11,20,25-27,29-36,38-41,67-68H,2-9,12-19,21-24H2,1H3,(H5-3,52,53,54,55,56,59,60,61,62,69,70,71,72)/q+2/p+3/t29-,30-,31-,32-,33+,34+,35+,36+,38+,39+,40+,41+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[6-hydroxyhexoxy(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-oxophosphaniumyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-oxophosphaniumyl]oxymethyl]oxolan-3-yl]oxy-[[(2R,3S,5R)-3-[6-hydroxyhexoxy(oxo)phosphaniumyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-oxophosphanium?

Where does this data come from?

All data for [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[6-hydroxyhexoxy(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-oxophosphaniumyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-oxophosphaniumyl]oxymethyl]oxolan-3-yl]oxy-[[(2R,3S,5R)-3-[6-hydroxyhexoxy(oxo)phosphaniumyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-oxophosphanium is sourced from PubChem (CID 135665845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).