2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid

C24H34N8O13 — CID 10304883

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H34N8O13/c33-10-13-20(43)21(44)24(45-13)32-12-27-19-22(25-11-26-23(19)32)28-14(34)5-30(7-16(37)38)3-1-29(6-15(35)36)2-4-31(8-17(39)40)9-18(41)42/h11-13,20-21,24,33,43-44H,1-10H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,25,26,28,34)/t13-,20-,21-,24-/m1/s1
InChIKeyZKFBKMBHTXEHKX-QGTMBCQESA-N
MW642.58 g/mol
LogP-4.38
Rot. Bonds19

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid (PubChem CID 10304883) has the molecular formula C24H34N8O13 and a molecular weight of 642.58 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid
PubChem CID10304883
Molecular FormulaC24H34N8O13
Molecular Weight642.58 g/mol
Exact Mass642.22
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H34N8O13/c33-10-13-20(43)21(44)24(45-13)32-12-27-19-22(25-11-26-23(19)32)28-14(34)5-30(7-16(37)38)3-1-29(6-15(35)36)2-4-31(8-17(39)40)9-18(41)42/h11-13,20-21,24,33,43-44H,1-10H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,25,26,28,34)/t13-,20-,21-,24-/m1/s1
InChIKeyZKFBKMBHTXEHKX-QGTMBCQESA-N
XLogP-4.38
TPSA301.54 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.58
LogP ≤ 5-4.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid with MolForge

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Related Compounds

N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11079354
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
(2S,3S,4S,5S)-2-(6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7116197
2-[[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanedioic acid
CID 121370762
4-[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanoic acid
CID 6561295
(2S)-2-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanedioic acid
CID 162464181
2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanedioic acid
CID 14803430
[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-ethylcarbamic acid
CID 69438935
(2R,3R,4S,5R)-2-[6-(deuteriomethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 170698901
(2R,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56995921
tetrasodium;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tetranitrite
CID 24832760

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid (CID 10304883) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
The InChIKey is ZKFBKMBHTXEHKX-QGTMBCQESA-N. The full InChI is InChI=1S/C24H34N8O13/c33-10-13-20(43)21(44)24(45-13)32-12-27-19-22(25-11-26-23(19)32)28-14(34)5-30(7-16(37)38)3-1-29(6-15(35)36)2-4-31(8-17(39)40)9-18(41)42/h11-13,20-21,24,33,43-44H,1-10H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,25,26,28,34)/t13-,20-,21-,24-/m1/s1.
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid has a molecular weight of 642.58 g/mol, XLogP of -4.38, 19 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 10304883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).