[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R)-1-[4-[[1,3-bis[3-[[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]methylamino]-3-oxopropoxy]-2-[[3-[[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]methylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-propan-2-ylphosphinic acid;molecular hydrogen — IUPAC name, SMILES, InChIKey & properties

Name: [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R)-1-[4-[[1,3-bis[3-[[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]methylamino]-3-oxopropoxy]-2-[[3-[[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]methylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-propan-2-ylphosphinic acid;molecular hydrogen — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R)-1-[4-[[1,3-bis[3-[[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]methylamino]-3-oxopropoxy]-2-[[3-[[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]methylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-propan-2-ylphosphinic acid;molecular hydrogen

[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R)-1-[4-[[1,3-bis[3-[[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]methylamino]-3-oxopropoxy]-2-[[3-[[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]methylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-propan-2-ylphosphinic acid;molecular hydrogen (PubChem CID 158814060) has the molecular formula C71H130N16O38P2 and a molecular weight of 1877.84 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R)-1-[4-[[1,3-bis[3-[[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]methylamino]-3-oxopropoxy]-2-[[3-[[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]methylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-propan-2-ylphosphinic acid;molecular hydrogen.

Molecular Properties

Compound Name	[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R)-1-[4-[[1,3-bis[3-[[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]methylamino]-3-oxopropoxy]-2-[[3-[[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]methylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-propan-2-ylphosphinic acid;molecular hydrogen
PubChem CID	158814060
Molecular Formula	C71H130N16O38P2
Molecular Weight	1877.84 g/mol
Exact Mass	1876.82
IUPAC Name	[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R)-1-[4-[[1,3-bis[3-[[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]methylamino]-3-oxopropoxy]-2-[[3-[[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]methylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-propan-2-ylphosphinic acid;molecular hydrogen
SMILES	CC(=O)NC1C(O)[C@@H](O)C(CO)O[C@H]1OCCC(=O)NCNC(=O)CCOCC(COCCC(=O)NCNC(=O)CCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1NC(C)=O)(COCCC(=O)NCNC(=O)CCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1NC(C)=O)NC(=O)CCC(=O)N1C[C@H](O)C[C@H]1COP(=O)(O)O[C@H]1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)C(C)C.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChI	InChI=1S/C71H118N16O38P2.6H2/c1-36(2)126(109,110)119-27-46-42(21-55(121-46)87-35-81-59-66(72)79-34-80-67(59)87)125-127(111,112)120-26-40-20-41(94)22-86(40)54(102)7-6-53(101)85-71(28-113-14-8-47(95)73-31-76-50(98)11-17-116-68-56(82-37(3)91)63(106)60(103)43(23-88)122-68,29-114-15-9-48(96)74-32-77-51(99)12-18-117-69-57(83-38(4)92)64(107)61(104)44(24-89)123-69)30-115-16-10-49(97)75-33-78-52(100)13-19-118-70-58(84-39(5)93)65(108)62(105)45(25-90)124-70;;;;;;/h34-36,40-46,55-58,60-65,68-70,88-90,94,103-108H,6-33H2,1-5H3,(H,73,95)(H,74,96)(H,75,97)(H,76,98)(H,77,99)(H,78,100)(H,82,91)(H,83,92)(H,84,93)(H,85,101)(H,109,110)(H,111,112)(H2,72,79,80);6*1H/t40-,41+,42-,43?,44?,45?,46+,55+,56-,57-,58?,60-,61-,62-,63?,64?,65?,68+,69+,70+,71?;;;;;;/m0....../s1
InChIKey	IVAVTRHJDQDHMJ-PBONSXDJSA-N
XLogP	-9.28
TPSA	777.82 Å²
H-Bond Donors	23
H-Bond Acceptors	41
Rotatable Bonds	53
Heavy Atoms	127
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1877.84
LogP ≤ 5	-9.28
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R)-1-[4-[[1,3-bis[3-[[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]methylamino]-3-oxopropoxy]-2-[[3-[[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]methylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-propan-2-ylphosphinic acid;molecular hydrogen with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R)-1-[4-[[1,3-bis[3-[[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]methylamino]-3-oxopropoxy]-2-[[3-[[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]methylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-propan-2-ylphosphinic acid;molecular hydrogen?

The IUPAC name of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R)-1-[4-[[1,3-bis[3-[[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]methylamino]-3-oxopropoxy]-2-[[3-[[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]methylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-propan-2-ylphosphinic acid;molecular hydrogen (CID 158814060) is [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R)-1-[4-[[1,3-bis[3-[[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]methylamino]-3-oxopropoxy]-2-[[3-[[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]methylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-propan-2-ylphosphinic acid;molecular hydrogen.

What is the SMILES notation for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R)-1-[4-[[1,3-bis[3-[[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]methylamino]-3-oxopropoxy]-2-[[3-[[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]methylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-propan-2-ylphosphinic acid;molecular hydrogen?

The canonical SMILES for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R)-1-[4-[[1,3-bis[3-[[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]methylamino]-3-oxopropoxy]-2-[[3-[[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]methylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-propan-2-ylphosphinic acid;molecular hydrogen is CC(=O)NC1C(O)[C@@H](O)C(CO)O[C@H]1OCCC(=O)NCNC(=O)CCOCC(COCCC(=O)NCNC(=O)CCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1NC(C)=O)(COCCC(=O)NCNC(=O)CCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1NC(C)=O)NC(=O)CCC(=O)N1C[C@H](O)C[C@H]1COP(=O)(O)O[C@H]1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)C(C)C.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R)-1-[4-[[1,3-bis[3-[[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]methylamino]-3-oxopropoxy]-2-[[3-[[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]methylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-propan-2-ylphosphinic acid;molecular hydrogen?

The InChIKey is IVAVTRHJDQDHMJ-PBONSXDJSA-N. The full InChI is InChI=1S/C71H118N16O38P2.6H2/c1-36(2)126(109,110)119-27-46-42(21-55(121-46)87-35-81-59-66(72)79-34-80-67(59)87)125-127(111,112)120-26-40-20-41(94)22-86(40)54(102)7-6-53(101)85-71(28-113-14-8-47(95)73-31-76-50(98)11-17-116-68-56(82-37(3)91)63(106)60(103)43(23-88)122-68,29-114-15-9-48(96)74-32-77-51(99)12-18-117-69-57(83-38(4)92)64(107)61(104)44(24-89)123-69)30-115-16-10-49(97)75-33-78-52(100)13-19-118-70-58(84-39(5)93)65(108)62(105)45(25-90)124-70;;;;;;/h34-36,40-46,55-58,60-65,68-70,88-90,94,103-108H,6-33H2,1-5H3,(H,73,95)(H,74,96)(H,75,97)(H,76,98)(H,77,99)(H,78,100)(H,82,91)(H,83,92)(H,84,93)(H,85,101)(H,109,110)(H,111,112)(H2,72,79,80);6*1H/t40-,41+,42-,43?,44?,45?,46+,55+,56-,57-,58?,60-,61-,62-,63?,64?,65?,68+,69+,70+,71?;;;;;;/m0....../s1.

What are the key properties of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R)-1-[4-[[1,3-bis[3-[[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]methylamino]-3-oxopropoxy]-2-[[3-[[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]methylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-propan-2-ylphosphinic acid;molecular hydrogen?

Where does this data come from?

All data for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R)-1-[4-[[1,3-bis[3-[[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]methylamino]-3-oxopropoxy]-2-[[3-[[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]methylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-propan-2-ylphosphinic acid;molecular hydrogen is sourced from PubChem (CID 158814060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).